!*********************************************************** ! Written by: Ross Walker (TSRI 2005) ! File contains the semi-empirical parameters for use in amber qmmm. ! This file is not intended to be used directly but instead, for speed, is designed ! to be loaded into a parameter array for each atom. !*********************************************************** !Total number of elements _REAL_, DIMENSION(1:nelements) :: heat_of_form _REAL_, DIMENSION(1:nelements) :: elec_eng_pddgpm3,elec_eng_pddgmndo _REAL_, DIMENSION(1:nelements) :: s_orb_exp_mndo, s_orb_exp_am1, s_orb_exp_pm3, s_orb_exp_pddgpm3, & s_orb_exp_pddgmndo, s_orb_exp_rm1 _REAL_, DIMENSION(1:nelements) :: p_orb_exp_mndo, p_orb_exp_am1, p_orb_exp_pm3, p_orb_exp_pddgpm3, & p_orb_exp_pddgmndo, p_orb_exp_rm1 _REAL_, DIMENSION(1:nelements) :: betas_mndo, betas_am1, betas_pm3, betas_pddgpm3, betas_pddgmndo, & betas_pm3carb1, betas_rm1 _REAL_, DIMENSION(1:nelements) :: betap_mndo, betap_am1, betap_pm3, betap_pddgpm3, betap_pddgmndo, & betap_pm3carb1, betap_rm1 _REAL_, DIMENSION(1:4,1:nelements) :: FN1_am1, FN2_am1, FN3_am1 _REAL_, DIMENSION(1:4,1:nelements) :: FN1_rm1, FN2_rm1, FN3_rm1 _REAL_, DIMENSION(1:4,1:nelements) :: FN1_pm3, FN2_pm3, FN3_pm3 _REAL_, DIMENSION(1:4,1:nelements) :: FN1_pddgpm3, FN2_pddgpm3, FN3_pddgpm3 _REAL_, DIMENSION(1:nelements) :: GSS_mndo, GSP_mndo, GPP_mndo, GP2_mndo, HSP_mndo _REAL_, DIMENSION(1:nelements) :: GSS_am1, GSP_am1, GPP_am1, GP2_am1, HSP_am1 _REAL_, DIMENSION(1:nelements) :: GSS_rm1, GSP_rm1, GPP_rm1, GP2_rm1, HSP_rm1 _REAL_, DIMENSION(1:nelements) :: GSS_pm3, GSP_pm3, GPP_pm3, GP2_pm3, HSP_pm3 _REAL_, DIMENSION(1:nelements) :: GSS_pddgpm3, GSP_pddgpm3, GPP_pddgpm3, GP2_pddgpm3, HSP_pddgpm3 _REAL_, DIMENSION(1:nelements) :: GSS_pddgmndo, GSP_pddgmndo, GPP_pddgmndo, GP2_pddgmndo, HSP_pddgmndo _REAL_, DIMENSION(1:nelements) :: alp_mndo, alp_am1, alp_pm3, alp_pddgpm3, alp_pddgmndo, & alp_pm3carb1, alp_rm1 _REAL_, DIMENSION(1:nelements) :: USS_mndo, USS_am1, USS_pm3, USS_pddgpm3, USS_pddgmndo, & USS_pm3carb1, USS_rm1 _REAL_, DIMENSION(1:nelements) :: UPP_mndo, UPP_am1, UPP_pm3, UPP_pddgpm3, UPP_pddgmndo, & UPP_pm3carb1, UPP_rm1 _REAL_, DIMENSION(1:nelements) :: PDDGC1_pm3, PDDGC2_pm3, PDDGE1_pm3, PDDGE2_pm3 _REAL_, DIMENSION(1:nelements) :: PDDGC1_mndo, PDDGC2_mndo, PDDGE1_mndo, PDDGE2_mndo integer :: atomic_number integer, DIMENSION(1:nelements) :: mndo_ref_index, am1_ref_index, pm3_ref_index, & pm3carb1_ref_index, rm1_ref_index integer, DIMENSION(1:nelements) :: pddgpm3_ref_index, pddgmndo_ref_index !Index for printing parameter origin in qm_print_ref() integer, DIMENSION(1:nelements) :: core_chg, ios, iop, nsshell integer, DIMENSION(1:nelements) :: natomic_orbs integer, DIMENSION(1:nelements) :: NUM_FN_am1, NUM_FN_pm3, NUM_FN_pddgpm3, NUM_FN_rm1 !Number of FN arrays that are not zero logical, dimension(nelements) :: element_supported_mndo, element_supported_am1, & element_supported_pm3, element_supported_pddgpm3, & element_supported_pddgmndo, element_supported_rm1 ! SECTION 1: Parameters common to all semi-empirical methods !----------------------------------------------------------- ! core_chg = core charges of elements ! heat_of_form = heat of formation ! natomic_orbs = number of atomic orbitals !*********************************************************************** !* VALENCE SHELLS ARE DEFINED AS * !* PQN VALENCE SHELLS * !* P-GROUP F-GROUP TRANSITION METALS * !* 1 1S * !* 2 2S 2P * !* 3 3S 3P OR 3S 3P 3D * !* 4 4S 4P 4S 4P 3D * !* 5 5S 5P 5S 5P 4D * !* 6 6S 6P 6S 4F 6S 6P 5D * !* 7 NOT ASSIGNED YET ****DO NOT USE**** * !*********************************************************************** !Enthalpies of formation of gaseous atoms are take from 'Annual reports, !1974, 71B, P117' !NOTE: for natomic_orbs only values of 1 and 4 are currently supported. core_chg( 1) = 1; natomic_orbs( 1) = 1; heat_of_form( 1) = 52.102D0 !H core_chg( 2) = 0; natomic_orbs( 2) = 1; heat_of_form( 2) = 0.000D0 !He core_chg( 3) = 1; natomic_orbs( 3) = 4; heat_of_form( 3) = 38.410D0 !Li core_chg( 4) = 2; natomic_orbs( 4) = 4; heat_of_form( 4) = 76.960D0 !Be core_chg( 5) = 3; natomic_orbs( 5) = 4; heat_of_form( 5) =135.700D0 !B core_chg( 6) = 4; natomic_orbs( 6) = 4; heat_of_form( 6) =170.890D0 !C core_chg( 7) = 5; natomic_orbs( 7) = 4; heat_of_form( 7) =113.000D0 !N core_chg( 8) = 6; natomic_orbs( 8) = 4; heat_of_form( 8) = 59.559D0 !O core_chg( 9) = 7; natomic_orbs( 9) = 4; heat_of_form( 9) = 18.890D0 !F core_chg( 10) = 0; natomic_orbs( 10) = 4; heat_of_form( 10) = 0.000D0 !Ne core_chg( 11) = 1; natomic_orbs( 11) = 0; heat_of_form( 11) = 25.850D0 !Na core_chg( 12) = 2; natomic_orbs( 12) = 4; heat_of_form( 12) = 35.000D0 !Mg core_chg( 13) = 3; natomic_orbs( 13) = 4; heat_of_form( 13) = 79.490D0 !Al core_chg( 14) = 4; natomic_orbs( 14) = 4; heat_of_form( 14) =108.390D0 !Si core_chg( 15) = 5; natomic_orbs( 15) = 4; heat_of_form( 15) = 75.570D0 !P core_chg( 16) = 6; natomic_orbs( 16) = 4; heat_of_form( 16) = 66.400D0 !S core_chg( 17) = 7; natomic_orbs( 17) = 4; heat_of_form( 17) = 28.990D0 !Cl core_chg( 18) = 0; natomic_orbs( 18) = 4; heat_of_form( 18) = 0.000D0 !Ar core_chg( 19) = 1; natomic_orbs( 19) = 0; heat_of_form( 19) = 21.420D0 !K core_chg( 20) = 2; natomic_orbs( 20) = 4; heat_of_form( 20) = 42.600D0 !Ca core_chg( 21) = 3; natomic_orbs( 21) = 9; heat_of_form( 21) = 90.300D0 !Sc core_chg( 22) = 4; natomic_orbs( 22) = 9; heat_of_form( 22) =112.300D0 !Ti core_chg( 23) = 5; natomic_orbs( 23) = 9; heat_of_form( 23) =122.900D0 !V core_chg( 24) = 6; natomic_orbs( 24) = 9; heat_of_form( 24) = 95.000D0 !Cr core_chg( 25) = 7; natomic_orbs( 25) = 9; heat_of_form( 25) = 67.700D0 !Mn core_chg( 26) = 8; natomic_orbs( 26) = 9; heat_of_form( 26) = 99.300D0 !Fe core_chg( 27) = 9; natomic_orbs( 27) = 9; heat_of_form( 27) =102.400D0 !Co core_chg( 28) =10; natomic_orbs( 28) = 9; heat_of_form( 28) =102.800D0 !Ni core_chg( 29) =11; natomic_orbs( 29) = 9; heat_of_form( 29) = 80.700D0 !Cu core_chg( 30) = 2; natomic_orbs( 30) = 4; heat_of_form( 30) = 31.170D0 !Zn core_chg( 31) = 3; natomic_orbs( 31) = 4; heat_of_form( 31) = 65.400D0 !Ga core_chg( 32) = 4; natomic_orbs( 32) = 4; heat_of_form( 32) = 89.500D0 !Ge core_chg( 33) = 5; natomic_orbs( 33) = 4; heat_of_form( 33) = 72.300D0 !As core_chg( 34) = 6; natomic_orbs( 34) = 4; heat_of_form( 34) = 54.300D0 !Se core_chg( 35) = 7; natomic_orbs( 35) = 4; heat_of_form( 35) = 26.740D0 !Br core_chg( 36) = 0; natomic_orbs( 36) = 4; heat_of_form( 36) = 0.000D0 !Kr core_chg( 37) = 1; natomic_orbs( 37) = 4; heat_of_form( 37) = 19.600D0 !Rb core_chg( 38) = 2; natomic_orbs( 38) = 4; heat_of_form( 38) = 39.100D0 !Sr core_chg( 39) = 3; natomic_orbs( 39) = 9; heat_of_form( 39) =101.500D0 !Y core_chg( 40) = 4; natomic_orbs( 40) = 9; heat_of_form( 40) =145.500D0 !Zr core_chg( 41) = 5; natomic_orbs( 41) = 9; heat_of_form( 41) =172.400D0 !Nb core_chg( 42) = 6; natomic_orbs( 42) = 9; heat_of_form( 42) =157.300D0 !Mo core_chg( 43) = 7; natomic_orbs( 43) = 9; heat_of_form( 43) = 0.000D0 !Tc core_chg( 44) = 8; natomic_orbs( 44) = 9; heat_of_form( 44) =155.500D0 !Ru core_chg( 45) = 9; natomic_orbs( 45) = 9; heat_of_form( 45) =133.000D0 !Rh core_chg( 46) =10; natomic_orbs( 46) = 9; heat_of_form( 46) = 90.000D0 !Pd core_chg( 47) =11; natomic_orbs( 47) = 9; heat_of_form( 47) = 68.100D0 !Ag core_chg( 48) = 2; natomic_orbs( 48) = 4; heat_of_form( 48) = 26.720D0 !Cd core_chg( 49) = 3; natomic_orbs( 49) = 4; heat_of_form( 49) = 58.000D0 !In core_chg( 50) = 4; natomic_orbs( 50) = 4; heat_of_form( 50) = 72.200D0 !Sn core_chg( 51) = 5; natomic_orbs( 51) = 4; heat_of_form( 51) = 63.200D0 !Sb core_chg( 52) = 6; natomic_orbs( 52) = 4; heat_of_form( 52) = 47.000D0 !Te core_chg( 53) = 7; natomic_orbs( 53) = 4; heat_of_form( 53) = 25.517D0 !I core_chg( 54) = 0; natomic_orbs( 54) = 4; heat_of_form( 54) = 0.000D0 !Xe core_chg( 55) = 1; natomic_orbs( 55) = 0; heat_of_form( 55) = 18.700D0 !Cs core_chg( 56) = 2; natomic_orbs( 56) = 0; heat_of_form( 56) = 42.500D0 !Ba core_chg( 57) = 3; natomic_orbs( 57) = 8; heat_of_form( 57) = 0.000D0 !La core_chg( 58) = 4; natomic_orbs( 58) = 8; heat_of_form( 58) =101.300D0 !Ce core_chg( 59) = 5; natomic_orbs( 59) = 8; heat_of_form( 59) = 0.000D0 !Pr core_chg( 60) = 6; natomic_orbs( 60) = 8; heat_of_form( 60) = 0.000D0 !Nd core_chg( 61) = 7; natomic_orbs( 61) = 8; heat_of_form( 61) = 0.000D0 !Pm core_chg( 62) = 8; natomic_orbs( 62) = 8; heat_of_form( 62) = 49.400D0 !Sm core_chg( 63) = 9; natomic_orbs( 63) = 8; heat_of_form( 63) = 0.000D0 !Eu core_chg( 64) =10; natomic_orbs( 64) = 8; heat_of_form( 64) = 0.000D0 !Gd core_chg( 65) =11; natomic_orbs( 65) = 8; heat_of_form( 65) = 0.000D0 !Tb core_chg( 66) =12; natomic_orbs( 66) = 8; heat_of_form( 66) = 0.000D0 !Dy core_chg( 67) =13; natomic_orbs( 67) = 8; heat_of_form( 67) = 0.000D0 !Ho core_chg( 68) =14; natomic_orbs( 68) = 8; heat_of_form( 68) = 75.800D0 !Er core_chg( 69) =15; natomic_orbs( 69) = 8; heat_of_form( 69) = 0.000D0 !Tm core_chg( 70) =16; natomic_orbs( 70) = 8; heat_of_form( 70) = 36.350D0 !Yb core_chg( 71) = 3; natomic_orbs( 71) = 9; heat_of_form( 71) = 0.000D0 !Lu core_chg( 72) = 4; natomic_orbs( 72) = 9; heat_of_form( 72) =148.000D0 !Hf core_chg( 73) = 5; natomic_orbs( 73) = 9; heat_of_form( 73) =186.900D0 !Ta core_chg( 74) = 6; natomic_orbs( 74) = 9; heat_of_form( 74) =203.100D0 !W core_chg( 75) = 7; natomic_orbs( 75) = 9; heat_of_form( 75) =185.000D0 !Re core_chg( 76) = 8; natomic_orbs( 76) = 9; heat_of_form( 76) =188.000D0 !Os core_chg( 77) = 9; natomic_orbs( 77) = 9; heat_of_form( 77) =160.000D0 !Ir core_chg( 78) =10; natomic_orbs( 78) = 9; heat_of_form( 78) =135.200D0 !Pt core_chg( 79) =11; natomic_orbs( 79) = 9; heat_of_form( 79) = 88.000D0 !Au core_chg( 80) = 2; natomic_orbs( 80) = 4; heat_of_form( 80) = 14.690D0 !Hg core_chg( 81) = 3; natomic_orbs( 81) = 4; heat_of_form( 81) = 43.550D0 !Tl core_chg( 82) = 4; natomic_orbs( 82) = 4; heat_of_form( 82) = 46.620D0 !Pb core_chg( 83) = 5; natomic_orbs( 83) = 4; heat_of_form( 83) = 50.100D0 !Bi core_chg( 84) = 6; natomic_orbs( 84) = 4; heat_of_form( 84) = 0.000D0 !Po core_chg( 85) = 7; natomic_orbs( 85) = 4; heat_of_form( 85) = 0.000D0 !At core_chg( 86) = 0; natomic_orbs( 86) = 4; heat_of_form( 86) = 0.000D0 !Rn !Originally eisol the electronic energy used to be stored as a parameter. As did !DD,QQ,AM,AD,AQ - Now we calculate these as they are actually derivatives of other !parameters. !For the electronic energy the calculation is: !elec_eng = USS*IOS + UPP*IOP + UDD*IOD + GSS*GSSC + GPP*GPPC + GSP*GSPC + GP2*GP2C ! + HSP*HSPC ! where gssc is the number of two-electron terms of type ! = max(ios-1,0) ! gspc is the number of two-electron terms of type ! = ios * iop ! gp2c is the number of two-electron terms of type + o.5 of the number of HPP ! integrals which is not used but instead is replaced by 0.5(GPP-GP2) ! = (iop * (iop-1))/2 + 0.5*(min(iop,6-iop)*((min(iop,6-iop)-1))/2 ! gppc is minus 0.5 x the number of HPP integrals. ! = -0.5*(min(iop,6-iop)*((min(iop,6-iop)-1))/2 ! HSPC is the number of two electron terms of type . ! S and P must have the same spin. If P is non-zero there are two S electrons. ! = -iop ! ! H He ! Li Be B C N O F Ne ! Na Mg Al Si P S Cl Ar ! K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr ! Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe ! Cs Ba La Ce-Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn ! Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Cb ++ + -- - Tv ! IOS ! &/ 1, 2, &! 2 ! & 1, 2, 2, 2, 2, 2, 2, 0, &! 10 ! & 1, 2, 2, 2, 2, 2, 2, 0, &! 18 ! & 1, 2, 2, 2, 2, 1, 2, 2, 2, 2, 1, 2, 2, 2, 2, 2, 2, 0, &! 36 ! & 1, 2, 2, 2, 1, 1, 2, 1, 1, 0, 1, 2, 2, 2, 2, 2, 2, 0, &! 54 ! & 1, 2, 2, 5*0,3*2,6*2, 2, 2, 1, 2, 2, 2, 1, 1, 2, 2, 2, 2, 2, 2, 0 ! 86 ! IOP ! / 0 , 0, &! 2 ! & 0, 0, 1, 2, 3, 4, 5, 6, &! 10 ! & 0, 0, 1, 2, 3, 4, 5, 6, &! 18 ! & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6, &! 36 ! & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6, &! 54 ! & 0, 0, 0, 14*0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6 ! 86 ! so for PM3 carbon this would be: ! ! USS = -47.2703200D0 ! IOS = 2 ! UPP = -36.2669180D0 ! IOP = 2 ! GSS = 11.2007080D0 ! GSSC = 1 ! GPP = 10.7962920D0 ! GPPC = -0.5 (-0.5*(2*1)/2) ! GSP = 10.2650270D0 ! GSPC = 4 ! GP2 = 9.0425660D0 ! GP2C = 1 + 0.5 = 1.5 ! HSP = 2.2909800D0 ! HSPC = -2 ! ! Therefore elec_eng_pm3(carbon) = -11.229917 !FILL IOS ARRAY - Initial S orbital occupancies ios = (/ & & 1, 2, &! 2 & 1, 2, 2, 2, 2, 2, 2, 0, &! 10 & 1, 2, 2, 2, 2, 2, 2, 0, &! 18 & 1, 2, 2, 2, 2, 1, 2, 2, 2, 2, 1, 2, 2, 2, 2, 2, 2, 0, &! 36 & 1, 2, 2, 2, 1, 1, 2, 1, 1, 0, 1, 2, 2, 2, 2, 2, 2, 0, &! 54 & 1, 2, 2, & 0, 0, 0, 0, 0, 2, 2, 2, 2, 2, 2, 2, 2, 2, & 2, 2, 1, 2, 2, 2, 1, 1, 2, 2, 2, 2, 2, 2, 0 /) !FILL IOP ARRAY - Initial P orbital occupancies iop = (/ & & 0 , 0, &! 2 & 0, 0, 1, 2, 3, 4, 5, 6, &! 10 & 0, 0, 1, 2, 3, 4, 5, 6, &! 18 & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6, &! 36 & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6, &! 54 & 0, 0, 0, & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6 /) ! For calculation of DD, QQ, AM, AD and AQ Arrays: ! ! DD = ( (4.0d0*s_orb_exp*p_orb_exp)**(nsshell+0.5d0) ) * (2.0d0*nsshell + 1) ! ---------------------------------------------------------------------- ! ( (s_orb_exp + p_orb_exp)**(2.0d0*nsshell + 2.0d0) ) * sqrt(3.0d0) ! ! QQ = sqrt((4.0d0*nsshell**2+6.0d0*nsshell+2.0d0)/20.0d0)/p_orb_exp ! ! AM = gss/AU_TO_EV ! ! So for PM3 carbon this would be: ! ! nsshell = 2 ! GSS = 11.2007080D0 ! s_orb_exp = 1.5650850D0 ! p_orb_exp = 1.8423450D0 ! DD = ( (4.0d0*1.5650850D0*1.8423450D0)**(2+0.5d0) ) * (2.0d0*2 + 1) ! -------------------------------------------------------------------- ! ( (1.5650850D0+1.8423450D0)**(2.0d0*2 + 2.0d0) ) * (sqrt(3.0d0) ! = 0.8332396384d0 ! QQ = sqrt((4.0d0*4+6.0d0*2+2.0d0)/20.0)/1.8423450D0 = 0.664775d0 ! AD = gdd1 + df*((hsp(i)/ev-hsp1)/(hsp2 - hsp1) !FILL NSSHELL ARRAY - I believe that this is the S shell number - or essentially the row ! number in the periodic table. nsshell = (/ & & 1 , 1, &! 2 & 2, 2, 2, 2, 2, 2, 2, 2, &! 10 & 3, 3, 3, 3, 3, 3, 3, 3, &! 18 & 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, &! 36 & 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, &! 54 & 6, 6, 6, & 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 /) !----------------------------------------------------------- !END OF SECTION 1 - COMMON PARAMETERS !----------------------------------------------------------- !------------------------------------------------------------------------ !SECTION 2 - MNDO, AM1, PM3, RM1 PDDG/PM3 and PDDG/MNDO PARAMS BY ELEMENT !------------------------------------------------------------------------ !This section contains the MNDO, AM1, RM1, PM3 and PDDG parameter sets !for each element that is supported. !Set element supported array to false and then set each entry true !as and when we add the parameters. element_supported_mndo(1:nelements) = .false. element_supported_am1(1:nelements) = .false. element_supported_rm1(1:nelements) = .false. element_supported_pm3(1:nelements) = .false. element_supported_pddgpm3(1:nelements) = .false. element_supported_pddgmndo(1:nelements) = .false. !Parameter meanings ! s_orb_exp, p_orb_exp - The Slater exponents of the basis functions ! betas, betap - two centre, one electron core integral parameters. ! FN1,FN2,FN3 - PM3 / AM1 / RM1 specific parameters for the core-core interactions ! GSS ::= (SS,SS) ! GPP ::= (PP,PP) ! GSP ::= (SS,PP) ! GP2 ::= (PP,P*P*) ! HSP ::= (SP,SP) ! GSS, GSP, GPP, GP2, HSP - Coulomb and exchange one centre-two electron integral params. ! DD, QQ, AD, AM, AQ - parameters for multipole expansion of the two centre, two electron integrals. ! ALP - Exponents for the core-core repulsion terms ! USS, UPP - electron kinetic energy integral parameters. ! Initialise the arrays elec_eng_pddgmndo(1:nelements) = 0.0d0 !Only pddg routines treat this as an independent parameter elec_eng_pddgpm3(1:nelements) = 0.0d0 !in all others is calculated from the other parameters. s_orb_exp_mndo(1:nelements) = 0.0d0 s_orb_exp_am1(1:nelements) = 0.0d0 s_orb_exp_rm1(1:nelements) = 0.0d0 s_orb_exp_pm3(1:nelements) = 0.0d0 s_orb_exp_pddgmndo(1:nelements) = 0.0d0 s_orb_exp_pddgpm3(1:nelements) = 0.0d0 p_orb_exp_mndo(1:nelements) = 0.0d0 p_orb_exp_am1(1:nelements) = 0.0d0 p_orb_exp_rm1(1:nelements) = 0.0d0 p_orb_exp_pm3(1:nelements) = 0.0d0 p_orb_exp_pddgmndo(1:nelements) = 0.0d0 p_orb_exp_pddgpm3(1:nelements) = 0.0d0 betas_mndo(1:nelements) = 0.0d0 betas_am1(1:nelements) = 0.0d0 betas_rm1(1:nelements) = 0.0d0 betas_pm3(1:nelements) = 0.0d0 betas_pddgmndo(1:nelements) = 0.0d0 betas_pddgpm3(1:nelements) = 0.0d0 betas_pm3carb1(1:nelements) = 0.0d0 betap_mndo(1:nelements) = 0.0d0 betap_am1(1:nelements) = 0.0d0 betap_rm1(1:nelements) = 0.0d0 betap_pm3(1:nelements) = 0.0d0 betap_pddgmndo(1:nelements) = 0.0d0 betap_pddgmndo(1:nelements) = 0.0d0 betap_pm3carb1(1:nelements) = 0.0d0 FN1_am1 = 0.0d0 FN2_am1 = 0.0d0 FN3_am1 = 0.0d0 NUM_FN_am1 = 0 FN1_rm1 = 0.0d0 FN2_rm1 = 0.0d0 FN3_rm1 = 0.0d0 NUM_FN_rm1 = 0 FN1_pm3 = 0.0d0 FN2_pm3 = 0.0d0 FN3_pm3 = 0.0d0 NUM_FN_pm3 = 0 FN1_pddgpm3 = 0.0d0 FN2_pddgpm3 = 0.0d0 FN3_pddgpm3 = 0.0d0 NUM_FN_pddgpm3 = 0 GSS_mndo = 0.0d0; GSP_mndo = 0.0d0; GPP_mndo = 0.0d0; GP2_mndo = 0.0d0; HSP_mndo = 0.0d0 GSS_am1 = 0.0d0; GSP_am1 = 0.0d0; GPP_am1 = 0.0d0; GP2_am1 = 0.0d0; HSP_am1 = 0.0d0 GSS_rm1 = 0.0d0; GSP_rm1 = 0.0d0; GPP_rm1 = 0.0d0; GP2_rm1 = 0.0d0; HSP_rm1 = 0.0d0 GSS_pm3 = 0.0d0; GSP_pm3 = 0.0d0; GPP_pm3 = 0.0d0; GP2_pm3 = 0.0d0; HSP_pm3 = 0.0d0 GSS_pddgmndo = 0.0d0; GSP_pddgmndo = 0.0d0; GPP_pddgmndo = 0.0d0; GP2_pddgmndo = 0.0d0; HSP_pddgmndo = 0.0d0 GSS_pddgpm3 = 0.0d0; GSP_pddgpm3 = 0.0d0; GPP_pddgpm3 = 0.0d0; GP2_pddgpm3 = 0.0d0; HSP_pddgpm3 = 0.0d0 alp_mndo = 0.0d0; alp_am1=0.0d0; alp_rm1=0.0d0; alp_pm3 = 0.0d0; alp_pddgmndo = 0.0d0; alp_pddgpm3 = 0.0d0; alp_pm3carb1 = 0.0d0 uss_mndo = 0.0d0; uss_am1=0.0d0; uss_rm1=0.0d0; uss_pm3=0.0d0; uss_pddgmndo = 0.0d0; uss_pddgpm3 = 0.0d0; uss_pm3carb1 = 0.0d0 upp_mndo = 0.0d0; upp_am1=0.0d0; upp_rm1=0.0d0; upp_pm3=0.0d0; upp_pddgmndo = 0.0d0; upp_pddgpm3 = 0.0d0; upp_pm3carb1 = 0.0d0 PDDGC1_pm3 = 0.0d0; PDDGC2_pm3 = 0.0d0; PDDGE1_pm3 = 0.0d0; PDDGE2_pm3 = 0.0d0 PDDGC1_mndo = 0.0d0; PDDGC2_mndo = 0.0d0; PDDGE1_mndo = 0.0d0; PDDGE2_mndo = 0.0d0 mndo_ref_index = 0; am1_ref_index = 0; rm1_ref_index = 0; pm3_ref_index = 0; pm3carb1_ref_index = 0 pddgpm3_ref_index = 0; pddgmndo_ref_index = 0 !------- EXPLANATION OF PARAMETER FIELDS ------------ !xxx_ref_index = a character array index for where to find the text to ! print as the citation for this parameter set. !element_supported_xxx = flag for whether parameters exist for this element. !s_orb_exp_xxx = s-type Slater atomic orbital exponent (zeta-s) !p_orb_exp_xxx = p-type Slater atomic orbital exponent (zeta-p) !betas_xxx = s atomic orbital one-electron two-center resonance integral term. !betap_xxx = p atomic orbital one-electron two-center resonance integral term. !alp_xx = atom core-core repulsion term. !FN1(1:4) = Gaussian multiplier for the ith Gaussian of atom. (ai) !FN2(1:4) = Gaussian exponent multiplier for the ith Gaussian of atom. (bi) !FN3(1:4) = radial center of the ith Gaussian of atom. (ci) !NUM_FN_xxx = Number of i's. !GSS_xxx = s-s atomic orbitals one-center two-electron repulsion integral. !GSP_xxx = s-p atomic orbitals one-center two-electron replusion integral. !GPP_xxx = p-p atomic orbitals one-center two-electron replusion integral. !GP2_xxx = p-p' atomic orbitals one-center two-electron replusion integral. !HSP_xxx = s-p atomic orbital one-center two-electron exchange integral. !USS_xxx = s atomic orbital one-electron one-center integral. !UPP_xxx = p atomic orbital one-electron one-center integral. !---------------------------------------------------- !------------------- !HYDROGEN !------------------- !Notes for elec eng: IOS = 1, IOP = 0, GSSC = 0, GPPC = 0, GSPC = 0, GP2C = 0, HSP = 0 atomic_number = 1 !MNDO ! Reference: M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) (Index = 1) mndo_ref_index(atomic_number) = 1 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 1.3319670D0 p_orb_exp_mndo(atomic_number) = 0.0d0 betas_mndo(atomic_number) = -6.9890640D0 betap_mndo(atomic_number) = 0.0d0 GSS_mndo(atomic_number) = 12.848D00 alp_mndo(atomic_number) = 2.5441341D0 USS_mndo(atomic_number) = -11.9062760D0 UPP_mndo(atomic_number) = 0.0d0 !AM1 ! Reference: M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) (Index = 17) am1_ref_index(atomic_number) = 17 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 1.1880780D0 p_orb_exp_am1(atomic_number) = 0.0d0 betas_am1(atomic_number) = -6.1737870D0 betap_am1(atomic_number) = 0.0d0 FN1_am1(1,atomic_number) = 0.1227960D0 FN2_am1(1,atomic_number) = 5.0000000D0 FN3_am1(1,atomic_number) = 1.2000000D0 FN1_am1(2,atomic_number) = 0.0050900D0 FN2_am1(2,atomic_number) = 5.0000000D0 FN3_am1(2,atomic_number) = 1.8000000D0 FN1_am1(3,atomic_number) =-0.0183360D0 FN2_am1(3,atomic_number) = 2.0000000D0 FN3_am1(3,atomic_number) = 2.1000000D0 FN1_am1(4,atomic_number) = 0.0d0 FN2_am1(4,atomic_number) = 0.0d0 FN3_am1(4,atomic_number) = 0.0d0 NUM_FN_am1(atomic_number) = 3 GSS_am1(atomic_number) = 12.8480000D0 alp_am1(atomic_number) = 2.8823240D0 USS_am1(atomic_number) = -11.3964270D0 UPP_am1(atomic_number) = 0.0d0 !PM3 ! Reference J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 0.9678070D0 p_orb_exp_pm3(atomic_number) = 0.0d0 betas_pm3(atomic_number) = -5.6265120D0 betap_pm3(atomic_number) = 0.0d0 FN1_pm3(1,atomic_number) = 1.1287500D0 FN2_pm3(1,atomic_number) = 5.0962820D0 FN3_pm3(1,atomic_number) = 1.5374650D0 FN1_pm3(2,atomic_number) =-1.0603290D0 FN2_pm3(2,atomic_number) = 6.0037880D0 FN3_pm3(2,atomic_number) = 1.5701890D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 14.7942080D0 alp_pm3(atomic_number) = 3.3563860D0 USS_pm3(atomic_number) = -13.0733210D0 UPP_pm3(atomic_number) = 0.0d0 !PDDG/PM3 ! Reference Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 29) pddgpm3_ref_index(atomic_number) = 29 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -13.120566198192D0 s_orb_exp_pddgpm3(atomic_number) = 0.97278550084430D0 p_orb_exp_pddgpm3(atomic_number) = 0.0d0 betas_pddgpm3(atomic_number) = -6.1526542062173D0 betap_pddgpm3(atomic_number) = 0.0d0 FN1_pddgpm3(1,atomic_number) = 1.12224395962630D0 FN2_pddgpm3(1,atomic_number) = 4.70779030777590D0 FN3_pddgpm3(1,atomic_number) = 1.54709920873910D0 FN1_pddgpm3(2,atomic_number) =-1.0697373657305D0 FN2_pddgpm3(2,atomic_number) = 5.85799464741120D0 FN3_pddgpm3(2,atomic_number) = 1.56789274832050D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 14.7942080D0 alp_pddgpm3(atomic_number) = 3.38168610300700D0 USS_pddgpm3(atomic_number) = -12.893272003385D0 UPP_pddgpm3(atomic_number) = 0.0d0 PDDGC1_pm3(atomic_number) = 0.05719290135800D0 PDDGC2_pm3(atomic_number) = -0.0348228612590D0 PDDGE1_pm3(atomic_number) = 0.66339504047230D0 PDDGE2_pm3(atomic_number) = 1.08190071942210D0 !PDDG/MNDO ! Reference: Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (index 29) pddgmndo_ref_index(atomic_number) = 29 element_supported_pddgmndo(atomic_number) = .true. elec_eng_pddgmndo(atomic_number) = -12.015955786557D0 s_orb_exp_pddgmndo(atomic_number) = 1.32243115467370D0 p_orb_exp_pddgmndo(atomic_number) = 0.0d0 betas_pddgmndo(atomic_number) = -7.4935039195719D0 betap_pddgmndo(atomic_number) = 0.0d0 GSS_pddgmndo(atomic_number) = 12.848D00 alp_pddgmndo(atomic_number) = 2.49181323064320D0 USS_pddgmndo(atomic_number) = -11.724114276410D0 UPP_pddgmndo(atomic_number) = 0.0d0 PDDGC1_mndo(atomic_number) = -0.1088607444359D0 PDDGC2_mndo(atomic_number) = -0.0247060666203D0 PDDGE1_mndo(atomic_number) = 0.46072116172000D0 PDDGE2_mndo(atomic_number) = 1.29873123436820D0 !PM3CARB-1 !Reference: McNamara, J.P., Muslim, A.M., Abdel-Aal, H., Wang, H., Mohr, M., Hillier, I.H., Bryce, R.A., ! 2004, Chem Phys Lett, 394, 429-436 (Index 28) !Note: PM3CARB-1 is not a complete parameter set, it is simply PM3 with a few parameters changed for ! Oxygen and Hydrogen. So when loading these parameters into the correct structure the code ! needs to load pm3 parameters except for those that are different for PM3CARB-1 pm3carb1_ref_index(atomic_number) = 28 USS_PM3CARB1(atomic_number) = -13.514849D0 UPP_PM3CARB1(atomic_number) = 0.0d0 betas_PM3CARB1(atomic_number) = -4.011786D0 betap_PM3CARB1(atomic_number) = 0.0d0 alp_PM3CARB1(atomic_number) = 2.753199D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 1.08267366D0 p_orb_exp_rm1(atomic_number) = 0.0d0 betas_rm1(atomic_number) = -5.76544469D0 betap_rm1(atomic_number) = 0.0d0 FN1_rm1(1,atomic_number) = 0.10288875D0 FN2_rm1(1,atomic_number) = 5.90172268D0 FN3_rm1(1,atomic_number) = 1.17501185D0 FN1_rm1(2,atomic_number) = 0.06457449D0 FN2_rm1(2,atomic_number) = 6.41785671D0 FN3_rm1(2,atomic_number) = 1.93844484D0 FN1_rm1(3,atomic_number) =-0.03567387D0 FN2_rm1(3,atomic_number) = 2.80473127D0 FN3_rm1(3,atomic_number) = 1.63655241D0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 3 GSS_rm1(atomic_number) = 13.98321296D0 alp_rm1(atomic_number) = 3.06835947D0 USS_rm1(atomic_number) = -11.96067697D0 UPP_rm1(atomic_number) = 0.0d0 !------------------- !END HYDROGEN !------------------- !------------------- !LITHIUM !------------------- !Notes for elec eng: IOS = 1, IOP = 0, GSSC = 0, GPPC = 0, GSPC = 0, GP2C = 0, HSP = 0 atomic_number = 3 !MNDO ! Reference: TAKEN FROM MNDOC BY W.THIEL,QCPE NO.438, V. 2, P.63, (1982). (index = 2) mndo_ref_index(atomic_number) = 2 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 0.7023800D0 p_orb_exp_mndo(atomic_number) = 0.7023800D0 betas_mndo(atomic_number) = -1.3500400D0 betap_mndo(atomic_number) = -1.3500400D0 GSS_mndo(atomic_number) = 7.3000000D0 GSP_mndo(atomic_number) = 5.4200000D0 GPP_mndo(atomic_number) = 5.0000000D0 GP2_mndo(atomic_number) = 4.5200000D0 HSP_mndo(atomic_number) = 0.8300000D0 alp_mndo(atomic_number) = 1.2501400D0 USS_mndo(atomic_number) = -5.1280000D0 UPP_mndo(atomic_number) = -2.7212000D0 !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference NONE element_supported_pm3(atomic_number) = .false. !PDDG/PM3 ! Reference NONE element_supported_pddgpm3(atomic_number) = .false. !------------------- !END LITHIUM !------------------- !------------------- !BERYLLIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 0, GSSC = 1, GPPC = 0, GSPC = 0, GP2C = 0, HSP = 0 atomic_number = 4 !MNDO ! Reference: M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 777, (1978) (index=3) mndo_ref_index(atomic_number) = 3 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 1.0042100D0 p_orb_exp_mndo(atomic_number) = 1.0042100D0 betas_mndo(atomic_number) = -4.0170960D0 betap_mndo(atomic_number) = -4.0170960D0 GSS_mndo(atomic_number) = 9.00D00 GSP_mndo(atomic_number) = 7.43D00 GPP_mndo(atomic_number) = 6.97D00 GP2_mndo(atomic_number) = 6.22D00 HSP_mndo(atomic_number) = 1.28D00 alp_mndo(atomic_number) = 1.6694340D0 USS_mndo(atomic_number) = -16.6023780D0 UPP_mndo(atomic_number) = -10.7037710D0 !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 0.8774390D0 p_orb_exp_pm3(atomic_number) = 1.5087550D0 betas_pm3(atomic_number) = -3.9620530D0 betap_pm3(atomic_number) = -2.7806840D0 FN1_pm3(1,atomic_number) = 1.6315720D0 FN2_pm3(1,atomic_number) = 2.6729620D0 FN3_pm3(1,atomic_number) = 1.7916860D0 FN1_pm3(2,atomic_number) =-2.1109590D0 FN2_pm3(2,atomic_number) = 1.9685940D0 FN3_pm3(2,atomic_number) = 1.7558710D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 9.0128510D0 GSP_pm3(atomic_number) = 6.5761990D0 GPP_pm3(atomic_number) = 6.0571820D0 GP2_pm3(atomic_number) = 9.0052190D0 HSP_pm3(atomic_number) = 0.5446790D0 alp_pm3(atomic_number) = 1.5935360D0 USS_pm3(atomic_number) = -17.2647520D0 UPP_pm3(atomic_number) = -11.3042430D0 !PDDG/PM3 ! Reference NONE element_supported_pddgpm3(atomic_number) = .false. !------------------- !END BERYLLIUM !------------------- !------------------- !BORON !------------------- !Notes for elec eng: IOS = 2, IOP = 1, GSSC = 1, GPPC = 0, GSPC = 2, GP2C = 0, HSP = -1 atomic_number = 5 !MNDO ! Reference: M.J.S. DEWAR, M.L. MCKEE, J. AM. CHEM. SOC., 99, 5231, (1977) (index = 4) mndo_ref_index(atomic_number) = 4 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 1.5068010D0 p_orb_exp_mndo(atomic_number) = 1.5068010D0 betas_mndo(atomic_number) = -8.2520540D0 betap_mndo(atomic_number) = -8.2520540D0 GSS_mndo(atomic_number) = 10.59D00 GSP_mndo(atomic_number) = 9.56D00 GPP_mndo(atomic_number) = 8.86D00 GP2_mndo(atomic_number) = 7.86D00 HSP_mndo(atomic_number) = 1.81D00 alp_mndo(atomic_number) = 2.1349930D0 USS_mndo(atomic_number) = -34.5471300D0 UPP_mndo(atomic_number) = -23.1216900D0 !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: NONE element_supported_pm3(atomic_number) = .false. !PDDG/PM3 ! Reference NONE element_supported_pddgpm3(atomic_number) = .false. !------------------- !END BORON !------------------- !------------------- !CARBON !------------------- !Notes for elec eng: IOS = 2, IOP = 2, GSSC = 1, GPPC = -0.5, GSPC = 4, GP2C = 1.5, HSP = -2 atomic_number = 6 !MNDO ! Reference: M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) (index = 1) mndo_ref_index(atomic_number) = 1 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 1.7875370D0 p_orb_exp_mndo(atomic_number) = 1.7875370D0 betas_mndo(atomic_number) = -18.9850440D0 betap_mndo(atomic_number) = -7.9341220D0 GSS_mndo(atomic_number) = 12.23D00 GSP_mndo(atomic_number) = 11.47D00 GPP_mndo(atomic_number) = 11.08D00 GP2_mndo(atomic_number) = 9.84D00 HSP_mndo(atomic_number) = 2.43D00 alp_mndo(atomic_number) = 2.5463800D0 USS_mndo(atomic_number) = -52.2797450D0 UPP_mndo(atomic_number) = -39.2055580D0 !AM1 ! Reference: M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) (index = 17) am1_ref_index(atomic_number) = 17 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 1.8086650D0 p_orb_exp_am1(atomic_number) = 1.6851160D0 betas_am1(atomic_number) = -15.7157830D0 betap_am1(atomic_number) = -7.7192830D0 FN1_am1(1,atomic_number) = 0.0113550D0 FN2_am1(1,atomic_number) = 5.0000000D0 FN3_am1(1,atomic_number) = 1.6000000D0 FN1_am1(2,atomic_number) = 0.0459240D0 FN2_am1(2,atomic_number) = 5.0000000D0 FN3_am1(2,atomic_number) = 1.8500000D0 FN1_am1(3,atomic_number) =-0.0200610D0 FN2_am1(3,atomic_number) = 5.0000000D0 FN3_am1(3,atomic_number) = 2.0500000D0 FN1_am1(4,atomic_number) =-0.0012600D0 FN2_am1(4,atomic_number) = 5.0000000D0 FN3_am1(4,atomic_number) = 2.6500000D0 NUM_FN_am1(atomic_number) = 4 GSS_am1(atomic_number) = 12.2300000D0 GSP_am1(atomic_number) = 11.4700000D0 GPP_am1(atomic_number) = 11.0800000D0 GP2_am1(atomic_number) = 9.8400000D0 HSP_am1(atomic_number) = 2.4300000D0 alp_am1(atomic_number) = 2.6482740D0 USS_am1(atomic_number) = -52.0286580D0 UPP_am1(atomic_number) = -39.6142390D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM.10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 1.5650850D0 p_orb_exp_pm3(atomic_number) = 1.8423450D0 betas_pm3(atomic_number) = -11.9100150D0 betap_pm3(atomic_number) = -9.8027550D0 FN1_pm3(1,atomic_number) = 0.0501070D0 FN2_pm3(1,atomic_number) = 6.0031650D0 FN3_pm3(1,atomic_number) = 1.6422140D0 FN1_pm3(2,atomic_number) = 0.0507330D0 FN2_pm3(2,atomic_number) = 6.0029790D0 FN3_pm3(2,atomic_number) = 0.8924880D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 11.2007080D0 GSP_pm3(atomic_number) = 10.2650270D0 GPP_pm3(atomic_number) = 10.7962920D0 GP2_pm3(atomic_number) = 9.0425660D0 HSP_pm3(atomic_number) = 2.2909800D0 alp_pm3(atomic_number) = 2.7078070D0 USS_pm3(atomic_number) = -47.2703200D0 UPP_pm3(atomic_number) = -36.2669180D0 !PDDG/PM3 ! Reference Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 29) pddgpm3_ref_index(atomic_number) = 29 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -113.42824208974D0 s_orb_exp_pddgpm3(atomic_number) = 1.56786358751710D0 p_orb_exp_pddgpm3(atomic_number) = 1.84665852120070D0 betas_pddgpm3(atomic_number) = -11.952818190434D0 betap_pddgpm3(atomic_number) = -9.9224112120852D0 FN1_pddgpm3(1,atomic_number) = 0.04890550330860D0 FN2_pddgpm3(1,atomic_number) = 5.76533980799120D0 FN3_pddgpm3(1,atomic_number) = 1.68223169651660D0 FN1_pddgpm3(2,atomic_number) = 0.04769663311610D0 FN2_pddgpm3(2,atomic_number) = 5.97372073873460D0 FN3_pddgpm3(2,atomic_number) = 0.89440631619350D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 11.2007080D0 GSP_pddgpm3(atomic_number) = 10.2650270D0 GPP_pddgpm3(atomic_number) = 10.7962920D0 GP2_pddgpm3(atomic_number) = 9.0425660D0 HSP_pddgpm3(atomic_number) = 2.2909800D0 alp_pddgpm3(atomic_number) = 2.72577212540530D0 USS_pddgpm3(atomic_number) = -48.241240946951D0 UPP_pddgpm3(atomic_number) = -36.461255999939D0 PDDGC1_pm3(atomic_number) = -0.0007433618099D0 PDDGC2_pm3(atomic_number) = 0.00098516072940D0 PDDGE1_pm3(atomic_number) = 0.83691519687330D0 PDDGE2_pm3(atomic_number) = 1.58523608520060D0 !PDDG/MNDO ! Reference: Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 29) pddgmndo_ref_index(atomic_number) = 29 element_supported_pddgmndo(atomic_number) = .true. elec_eng_pddgmndo(atomic_number) = -123.86441152368D0 s_orb_exp_pddgmndo(atomic_number) = 1.80981702301050D0 p_orb_exp_pddgmndo(atomic_number) = 1.82500792388930D0 betas_pddgmndo(atomic_number) = -18.841334137411D0 betap_pddgmndo(atomic_number) = -7.9222341225346D0 GSS_pddgmndo(atomic_number) = 12.23D00 GSP_pddgmndo(atomic_number) = 11.47D00 GPP_pddgmndo(atomic_number) = 11.08D00 GP2_pddgmndo(atomic_number) = 9.84D00 HSP_pddgmndo(atomic_number) = 2.43D00 alp_pddgmndo(atomic_number) = 2.55552238806810D0 USS_pddgmndo(atomic_number) = -53.837582488984D0 UPP_pddgmndo(atomic_number) = -39.936408766823D0 PDDGC1_mndo(atomic_number) = -0.0068893327627D0 PDDGC2_mndo(atomic_number) = -0.0277514418977D0 PDDGE1_mndo(atomic_number) = 1.19245557326430D0 PDDGE2_mndo(atomic_number) = 1.32952163414800D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 1.85018803D0 p_orb_exp_rm1(atomic_number) = 1.76830093D0 betas_rm1(atomic_number) = -15.45932428D0 betap_rm1(atomic_number) = -8.23608638D0 FN1_rm1(1,atomic_number) = 0.07462271D0 FN2_rm1(1,atomic_number) = 5.73921605D0 FN3_rm1(1,atomic_number) = 1.04396983D0 FN1_rm1(2,atomic_number) = 0.01177053D0 FN2_rm1(2,atomic_number) = 6.92401726D0 FN3_rm1(2,atomic_number) = 1.66159571D0 FN1_rm1(3,atomic_number) = 0.03720662D0 FN2_rm1(3,atomic_number) = 6.26158944D0 FN3_rm1(3,atomic_number) = 1.63158721D0 FN1_rm1(4,atomic_number) = -0.00270657D0 FN2_rm1(4,atomic_number) = 9.00003735D0 FN3_rm1(4,atomic_number) = 2.79557901D0 NUM_FN_rm1(atomic_number) = 4 GSS_rm1(atomic_number) = 13.05312440D0 GSP_rm1(atomic_number) = 11.33479389D0 GPP_rm1(atomic_number) = 10.95113739D0 GP2_rm1(atomic_number) = 9.72395099D0 HSP_rm1(atomic_number) = 1.55215133D0 alp_rm1(atomic_number) = 2.79282078D0 USS_rm1(atomic_number) = -51.72556032D0 UPP_rm1(atomic_number) = -39.40728943D0 !------------------- !END CARBON !------------------- !------------------- !NITROGEN !------------------- !Notes for elec eng: IOS = 2, IOP = 3, GSSC = 1, GPPC = -1.5, GSPC = 6, GP2C = 4.5, HSP = -3 atomic_number = 7 !MNDO ! Reference: M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) (index = 1) mndo_ref_index(atomic_number) = 1 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.2556140D0 p_orb_exp_mndo(atomic_number) = 2.2556140D0 betas_mndo(atomic_number) = -20.4957580D0 betap_mndo(atomic_number) = -20.4957580D0 GSS_mndo(atomic_number) = 13.59D00 GSP_mndo(atomic_number) = 12.66D00 GPP_mndo(atomic_number) = 12.98D00 GP2_mndo(atomic_number) = 11.59D00 HSP_mndo(atomic_number) = 3.14D00 alp_mndo(atomic_number) = 2.8613420D0 USS_mndo(atomic_number) = -71.9321220D0 UPP_mndo(atomic_number) = -57.1723190D0 !AM1 ! Reference: M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) (index = 17) am1_ref_index(atomic_number) = 17 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 2.3154100D0 p_orb_exp_am1(atomic_number) = 2.1579400D0 betas_am1(atomic_number) = -20.2991100D0 betap_am1(atomic_number) = -18.2386660D0 FN1_am1(1,atomic_number) = 0.0252510D0 FN2_am1(1,atomic_number) = 5.0000000D0 FN3_am1(1,atomic_number) = 1.5000000D0 FN1_am1(2,atomic_number) = 0.0289530D0 FN2_am1(2,atomic_number) = 5.0000000D0 FN3_am1(2,atomic_number) = 2.1000000D0 FN1_am1(3,atomic_number) =-0.0058060D0 FN2_am1(3,atomic_number) = 2.0000000D0 FN3_am1(3,atomic_number) = 2.4000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 3 GSS_am1(atomic_number) = 13.5900000D0 GSP_am1(atomic_number) = 12.6600000D0 GPP_am1(atomic_number) = 12.9800000D0 GP2_am1(atomic_number) = 11.5900000D0 HSP_am1(atomic_number) = 3.1400000D0 alp_am1(atomic_number) = 2.9472860D0 USS_am1(atomic_number) = -71.8600000D0 UPP_am1(atomic_number) = -57.1675810D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM.10, 209 (1989). (index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.0280940D0 p_orb_exp_pm3(atomic_number) = 2.3137280D0 betas_pm3(atomic_number) = -14.0625210D0 betap_pm3(atomic_number) = -20.0438480D0 FN1_pm3(1,atomic_number) = 1.5016740D0 FN2_pm3(1,atomic_number) = 5.9011480D0 FN3_pm3(1,atomic_number) = 1.7107400D0 FN1_pm3(2,atomic_number) = -1.5057720D0 FN2_pm3(2,atomic_number) = 6.0046580D0 FN3_pm3(2,atomic_number) = 1.7161490D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 11.9047870D0 GSP_pm3(atomic_number) = 7.3485650D0 GPP_pm3(atomic_number) = 11.7546720D0 GP2_pm3(atomic_number) = 10.8072770D0 HSP_pm3(atomic_number) = 1.1367130D0 alp_pm3(atomic_number) = 2.8305450D0 USS_pm3(atomic_number) = -49.3356720D0 UPP_pm3(atomic_number) = -47.5097360D0 !PDDG/PM3 ! Reference Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 29) pddgpm3_ref_index(atomic_number) = 29 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -158.41620481951D0 s_orb_exp_pddgpm3(atomic_number) = 2.03580684361910D0 p_orb_exp_pddgpm3(atomic_number) = 2.32432725808280D0 betas_pddgpm3(atomic_number) = -14.117229602371D0 betap_pddgpm3(atomic_number) = -19.938508878969D0 FN1_pddgpm3(1,atomic_number) = 1.51332030575080D0 FN2_pddgpm3(1,atomic_number) = 5.90439402634500D0 FN3_pddgpm3(1,atomic_number) = 1.72837621719040D0 FN1_pddgpm3(2,atomic_number) = -1.5118916914302D0 FN2_pddgpm3(2,atomic_number) = 6.03001440913320D0 FN3_pddgpm3(2,atomic_number) = 1.73410826456840D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 11.9047870D0 GSP_pddgpm3(atomic_number) = 7.3485650D0 GPP_pddgpm3(atomic_number) = 11.7546720D0 GP2_pddgpm3(atomic_number) = 10.8072770D0 HSP_pddgpm3(atomic_number) = 1.1367130D0 alp_pddgpm3(atomic_number) = 2.84912399973850D0 USS_pddgpm3(atomic_number) = -49.454546358059D0 UPP_pddgpm3(atomic_number) = -47.757406358412D0 PDDGC1_pm3(atomic_number) = -0.0031600751673D0 PDDGC2_pm3(atomic_number) = 0.01250092178130D0 PDDGE1_pm3(atomic_number) = 1.00417177651930D0 PDDGE2_pm3(atomic_number) = 1.51633618021020D0 !PDDG/MNDO ! Reference: Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 29) pddgmndo_ref_index(atomic_number) = 29 element_supported_pddgmndo(atomic_number) = .true. elec_eng_pddgmndo(atomic_number) = -206.46662581723320D0 s_orb_exp_pddgmndo(atomic_number) = 2.23142379586030D0 p_orb_exp_pddgmndo(atomic_number) = 2.25345995688440D0 betas_pddgmndo(atomic_number) = -20.37577411084280D0 betap_pddgmndo(atomic_number) = -21.08537341050740D0 GSS_pddgmndo(atomic_number) = 13.59D00 GSP_pddgmndo(atomic_number) = 12.66D00 GPP_pddgmndo(atomic_number) = 12.98D00 GP2_pddgmndo(atomic_number) = 11.59D00 HSP_pddgmndo(atomic_number) = 3.14D00 alp_pddgmndo(atomic_number) = 2.84367788492060D0 USS_pddgmndo(atomic_number) = -71.87189435530930D0 UPP_pddgmndo(atomic_number) = -58.21661676886340D0 PDDGC1_mndo(atomic_number) = 0.03502693409010D0 PDDGC2_mndo(atomic_number) = -0.00172140634590D0 PDDGE1_mndo(atomic_number) = 1.01162987147870D0 PDDGE2_mndo(atomic_number) = 2.27842256966070D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 2.37447159D0 p_orb_exp_rm1(atomic_number) = 1.97812569D0 betas_rm1(atomic_number) = -20.87124548D0 betap_rm1(atomic_number) = -16.67171853D0 FN1_rm1(1,atomic_number) = 0.06073380D0 FN2_rm1(1,atomic_number) = 4.58892946D0 FN3_rm1(1,atomic_number) = 1.37873881D0 FN1_rm1(2,atomic_number) = 0.02438558D0 FN2_rm1(2,atomic_number) = 4.62730519D0 FN3_rm1(2,atomic_number) = 2.08370698D0 FN1_rm1(3,atomic_number) = -0.02283430D0 FN2_rm1(3,atomic_number) = 2.05274659D0 FN3_rm1(3,atomic_number) = 1.86763816D0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 3 GSS_rm1(atomic_number) = 13.08736234D0 GSP_rm1(atomic_number) = 13.21226834D0 GPP_rm1(atomic_number) = 13.69924324D0 GP2_rm1(atomic_number) = 11.94103953D0 HSP_rm1(atomic_number) = 5.00000846D0 alp_rm1(atomic_number) = 2.96422542D0 USS_rm1(atomic_number) = -70.85123715D0 UPP_rm1(atomic_number) = -57.97730920D0 !------------------- !END NITROGEN !------------------- !------------------- !OXYGEN !------------------- !Notes for elec eng: IOS = 2, IOP = 4, GSSC = 1, GPPC = -0.5, GSPC = 8, GP2C = 6.5, HSP = -4 atomic_number = 8 !MNDO ! Reference: M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) (index = 1) mndo_ref_index(atomic_number) = 1 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.6999050D0 p_orb_exp_mndo(atomic_number) = 2.6999050D0 betas_mndo(atomic_number) = -32.6880820D0 betap_mndo(atomic_number) = -32.6880820D0 GSS_mndo(atomic_number) = 15.42D00 GSP_mndo(atomic_number) = 14.48D00 GPP_mndo(atomic_number) = 14.52D00 GP2_mndo(atomic_number) = 12.98D00 HSP_mndo(atomic_number) = 3.94D00 alp_mndo(atomic_number) = 3.1606040D0 USS_mndo(atomic_number) = -99.6443090D0 UPP_mndo(atomic_number) = -77.7974720D0 !AM1 ! Reference: M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) (index = 17) am1_ref_index(atomic_number) = 17 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 3.1080320D0 p_orb_exp_am1(atomic_number) = 2.5240390D0 betas_am1(atomic_number) = -29.2727730D0 betap_am1(atomic_number) = -29.2727730D0 FN1_am1(1,atomic_number) = 0.2809620D0 FN2_am1(1,atomic_number) = 5.0000000D0 FN3_am1(1,atomic_number) = 0.8479180D0 FN1_am1(2,atomic_number) = 0.0814300D0 FN2_am1(2,atomic_number) = 7.0000000D0 FN3_am1(2,atomic_number) = 1.4450710D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 2 GSS_am1(atomic_number) = 15.4200000D0 GSP_am1(atomic_number) = 14.4800000D0 GPP_am1(atomic_number) = 14.5200000D0 GP2_am1(atomic_number) = 12.9800000D0 HSP_am1(atomic_number) = 3.9400000D0 alp_am1(atomic_number) = 4.4553710D0 USS_am1(atomic_number) = -97.8300000D0 UPP_am1(atomic_number) = -78.2623800D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 3.7965440D0 p_orb_exp_pm3(atomic_number) = 2.3894020D0 betas_pm3(atomic_number) = -45.2026510D0 betap_pm3(atomic_number) = -24.7525150D0 FN1_pm3(1,atomic_number) = -1.1311280D0 FN2_pm3(1,atomic_number) = 6.0024770D0 FN3_pm3(1,atomic_number) = 1.6073110D0 FN1_pm3(2,atomic_number) = 1.1378910D0 FN2_pm3(2,atomic_number) = 5.9505120D0 FN3_pm3(2,atomic_number) = 1.5983950D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 15.7557600D0 GSP_pm3(atomic_number) = 10.6211600D0 GPP_pm3(atomic_number) = 13.6540160D0 GP2_pm3(atomic_number) = 12.4060950D0 HSP_pm3(atomic_number) = 0.5938830D0 alp_pm3(atomic_number) = 3.2171020D0 USS_pm3(atomic_number) = -86.9930020D0 UPP_pm3(atomic_number) = -71.8795800D0 !PDDG/PM3 ! Reference Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 29) pddgpm3_ref_index(atomic_number) = 29 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -292.18876564023D0 s_orb_exp_pddgpm3(atomic_number) = 3.81456531095080D0 p_orb_exp_pddgpm3(atomic_number) = 2.31801122165690D0 betas_pddgpm3(atomic_number) = -44.874553472211D0 betap_pddgpm3(atomic_number) = -24.601939339720D0 FN1_pddgpm3(1,atomic_number) = -1.1384554300359D0 FN2_pddgpm3(1,atomic_number) = 6.00004254473730D0 FN3_pddgpm3(1,atomic_number) = 1.62236167639400D0 FN1_pddgpm3(2,atomic_number) = 1.14600702743950D0 FN2_pddgpm3(2,atomic_number) = 5.96349383486760D0 FN3_pddgpm3(2,atomic_number) = 1.61478803799000D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 15.7557600D0 GSP_pddgpm3(atomic_number) = 10.6211600D0 GPP_pddgpm3(atomic_number) = 13.6540160D0 GP2_pddgpm3(atomic_number) = 12.4060950D0 HSP_pddgpm3(atomic_number) = 0.5938830D0 alp_pddgpm3(atomic_number) = 3.22530882036500D0 USS_pddgpm3(atomic_number) = -87.412505208248D0 UPP_pddgpm3(atomic_number) = -72.183069806393D0 PDDGC1_pm3(atomic_number) = -0.00099962677420D0 PDDGC2_pm3(atomic_number) = -0.00152161350520D0 PDDGE1_pm3(atomic_number) = 1.36068502987020D0 PDDGE2_pm3(atomic_number) = 1.36640659538530D0 !PDDG/MNDO ! Reference: Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 29) pddgmndo_ref_index(atomic_number) = 29 element_supported_pddgmndo(atomic_number) = .true. elec_eng_pddgmndo(atomic_number) = -310.87974465179D0 s_orb_exp_pddgmndo(atomic_number) = 2.56917199926090D0 p_orb_exp_pddgmndo(atomic_number) = 2.69715151721790D0 betas_pddgmndo(atomic_number) = -33.606335624658D0 betap_pddgmndo(atomic_number) = -27.984442042827D0 GSS_pddgmndo(atomic_number) = 15.42D00 GSP_pddgmndo(atomic_number) = 14.48D00 GPP_pddgmndo(atomic_number) = 14.52D00 GP2_pddgmndo(atomic_number) = 12.98D00 HSP_pddgmndo(atomic_number) = 3.94D00 alp_pddgmndo(atomic_number) = 3.23884200872830D0 USS_pddgmndo(atomic_number) = -97.884970179897D0 UPP_pddgmndo(atomic_number) = -77.342673804072D0 PDDGC1_mndo(atomic_number) = 0.08634413812890D0 PDDGC2_mndo(atomic_number) = 0.03040342779910D0 PDDGE1_mndo(atomic_number) = 0.72540784783600D0 PDDGE2_mndo(atomic_number) = 0.70972848794410D0 !PM3CARB-1 !Reference: McNamara, J.P., Muslim, A.M., Abdel-Aal, H., Wang, H., Mohr, M., Hillier, I.H., Bryce, R.A., ! 2004, Chem Phys Lett, 394, 429-436 (Index 28) !Note: PM3CARB-1 is not a complete parameter set, it is simply PM3 with a few parameters changed for ! Oxygen and Hydrogen. So when loading these parameters into the correct structure the code ! needs to load pm3 parameters except for those that are different for PM3CARB-1 pm3carb1_ref_index(atomic_number) = 28 USS_PM3CARB1(atomic_number) = -90.938073D0 UPP_PM3CARB1(atomic_number) = -76.932200D0 betas_PM3CARB1(atomic_number) = -44.449581D0 betap_PM3CARB1(atomic_number) = -35.343869D0 alp_PM3CARB1(atomic_number) = 3.031867D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 3.17936914D0 p_orb_exp_rm1(atomic_number) = 2.55361907D0 betas_rm1(atomic_number) = -29.85101212D0 betap_rm1(atomic_number) = -29.15101314D0 FN1_rm1(1,atomic_number) = 0.23093552D0 FN2_rm1(1,atomic_number) = 5.21828736D0 FN3_rm1(1,atomic_number) = 0.90363555D0 FN1_rm1(2,atomic_number) = 0.05859873D0 FN2_rm1(2,atomic_number) = 7.42932932D0 FN3_rm1(2,atomic_number) = 1.51754610D0 FN1_rm1(3,atomic_number) = 0.0d0 FN2_rm1(3,atomic_number) = 0.0d0 FN3_rm1(3,atomic_number) = 0.0d0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 2 GSS_rm1(atomic_number) = 14.00242788D0 GSP_rm1(atomic_number) = 14.95625043D0 GPP_rm1(atomic_number) = 14.14515138D0 GP2_rm1(atomic_number) = 12.70325497D0 HSP_rm1(atomic_number) = 3.93217161D0 alp_rm1(atomic_number) = 4.17196717D0 USS_rm1(atomic_number) = -96.94948069D0 UPP_rm1(atomic_number) = -77.89092978D0 !------------------- !END OXYGEN !------------------- !------------------- !FLUORINE !------------------- !Notes for elec eng: IOS = 2, IOP = 5, GSSC = 1, GPPC = 0, GSPC = 10, GP2C = 10, HSP = -5 atomic_number = 9 !MNDO ! Reference: M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 777, (1978) (index = 3) mndo_ref_index(atomic_number) = 3 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.8484870D0 p_orb_exp_mndo(atomic_number) = 2.8484870D0 betas_mndo(atomic_number) = -48.2904660D0 betap_mndo(atomic_number) = -36.5085400D0 GSS_mndo(atomic_number) = 16.92D00 GSP_mndo(atomic_number) = 17.25D00 GPP_mndo(atomic_number) = 16.71D00 GP2_mndo(atomic_number) = 14.91D00 HSP_mndo(atomic_number) = 4.83D00 alp_mndo(atomic_number) = 3.4196606D0 USS_mndo(atomic_number) = -131.0715480D0 UPP_mndo(atomic_number) = -105.7821370D0 !AM1 ! Reference: M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). (index = 18) am1_ref_index(atomic_number) = 18 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 3.7700820D0 p_orb_exp_am1(atomic_number) = 2.4946700D0 betas_am1(atomic_number) = -69.5902770D0 betap_am1(atomic_number) = -27.9223600D0 FN1_am1(1,atomic_number) = 0.2420790D0 FN2_am1(1,atomic_number) = 4.8000000D0 FN3_am1(1,atomic_number) = 0.9300000D0 FN1_am1(2,atomic_number) = 0.0036070D0 FN2_am1(2,atomic_number) = 4.6000000D0 FN3_am1(2,atomic_number) = 1.6600000D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 2 GSS_am1(atomic_number) = 16.9200000D0 GSP_am1(atomic_number) = 17.2500000D0 GPP_am1(atomic_number) = 16.7100000D0 GP2_am1(atomic_number) = 14.9100000D0 HSP_am1(atomic_number) = 4.8300000D0 alp_am1(atomic_number) = 5.5178000D0 USS_am1(atomic_number) = -136.1055790D0 UPP_am1(atomic_number) = -104.8898850D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 4.7085550D0 p_orb_exp_pm3(atomic_number) = 2.4911780D0 betas_pm3(atomic_number) = -48.4059390D0 betap_pm3(atomic_number) = -27.7446600D0 FN1_pm3(1,atomic_number) = -0.0121660D0 FN2_pm3(1,atomic_number) = 6.0235740D0 FN3_pm3(1,atomic_number) = 1.8568590D0 FN1_pm3(2,atomic_number) = -0.0028520D0 FN2_pm3(2,atomic_number) = 6.0037170D0 FN3_pm3(2,atomic_number) = 2.6361580D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 10.4966670D0 GSP_pm3(atomic_number) = 16.0736890D0 GPP_pm3(atomic_number) = 14.8172560D0 GP2_pm3(atomic_number) = 14.4183930D0 HSP_pm3(atomic_number) = 0.7277630D0 alp_pm3(atomic_number) = 3.3589210D0 USS_pm3(atomic_number) = -110.4353030D0 UPP_pm3(atomic_number) = -105.6850470D0 !PDDG/PM3 ! Reference Tubert-Brohman, Werneck, Repasky and Jorgensen, 2003, J Comp Chem, 25: 138-150 (Index 30) pddgpm3_ref_index(atomic_number) = 30 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -442.457133D0 s_orb_exp_pddgpm3(atomic_number) = 5.538033D0 p_orb_exp_pddgpm3(atomic_number) = 2.538066D0 betas_pddgpm3(atomic_number) = -50.937301D0 betap_pddgpm3(atomic_number) = -31.636976D0 FN1_pddgpm3(1,atomic_number) = -0.008079D0 FN2_pddgpm3(1,atomic_number) = 5.938969D0 FN3_pddgpm3(1,atomic_number) = 1.863949D0 FN1_pddgpm3(2,atomic_number) = -0.002659D0 FN2_pddgpm3(2,atomic_number) = 5.925105D0 FN3_pddgpm3(2,atomic_number) = 2.388864D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 10.4966670D0 GSP_pddgpm3(atomic_number) = 16.0736890D0 GPP_pddgpm3(atomic_number) = 14.8172560D0 GP2_pddgpm3(atomic_number) = 14.4183930D0 HSP_pddgpm3(atomic_number) = 0.7277630D0 alp_pddgpm3(atomic_number) = 3.200571D0 USS_pddgpm3(atomic_number) = -111.400432D0 UPP_pddgpm3(atomic_number) = -106.395264D0 PDDGC1_pm3(atomic_number) = -0.012866D0 PDDGC2_pm3(atomic_number) = 0.007315D0 PDDGE1_pm3(atomic_number) = 1.305681D0 PDDGE2_pm3(atomic_number) = 1.842572D0 !PDDG/MNDO ! Reference Tubert-Brohman, Werneck, Repasky and Jorgensen, 2003, J Comp Chem, 25: 138-150 (Index 30) pddgmndo_ref_index(atomic_number) = 30 element_supported_pddgmndo(atomic_number) = .true. elec_eng_pddgmndo(atomic_number) = -488.703243D0 s_orb_exp_pddgmndo(atomic_number) = 4.328519D0 p_orb_exp_pddgmndo(atomic_number) = 2.905042D0 betas_pddgmndo(atomic_number) = -67.827612D0 betap_pddgmndo(atomic_number) = -40.924818D0 GSS_pddgmndo(atomic_number) = 16.92D00 GSP_pddgmndo(atomic_number) = 17.25D00 GPP_pddgmndo(atomic_number) = 16.71D00 GP2_pddgmndo(atomic_number) = 14.91D00 HSP_pddgmndo(atomic_number) = 4.83D00 alp_pddgmndo(atomic_number) = 3.322382D0 USS_pddgmndo(atomic_number) = -134.220379D0 UPP_pddgmndo(atomic_number) = -107.155961D0 PDDGC1_mndo(atomic_number) = -0.011579D0 PDDGC2_mndo(atomic_number) = -0.012943D0 PDDGE1_mndo(atomic_number) = 0.834606D0 PDDGE2_mndo(atomic_number) = 1.875603D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 4.40337913d0 p_orb_exp_rm1(atomic_number) = 2.64841556d0 betas_rm1(atomic_number) = -70.00000512d0 betap_rm1(atomic_number) = -32.67982711d0 FN1_rm1(1,atomic_number) = 0.40302025d0 FN2_rm1(1,atomic_number) = 7.20441959d0 FN3_rm1(1,atomic_number) = 0.81653013d0 FN1_rm1(2,atomic_number) = 0.07085831d0 FN2_rm1(2,atomic_number) = 9.00001562d0 FN3_rm1(2,atomic_number) = 1.43802381d0 FN1_rm1(3,atomic_number) = 0.0d0 FN2_rm1(3,atomic_number) = 0.0d0 FN3_rm1(3,atomic_number) = 0.0d0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 2 GSS_rm1(atomic_number) = 16.72091319d0 GSP_rm1(atomic_number) = 16.76142629d0 GPP_rm1(atomic_number) = 15.22581028d0 GP2_rm1(atomic_number) = 14.86578679d0 HSP_rm1(atomic_number) = 1.99766171d0 alp_rm1(atomic_number) = 6.00000062d0 USS_rm1(atomic_number) = -134.18369591d0 UPP_rm1(atomic_number) = -107.84660920d0 !------------------- !END FLUORINE !------------------- !------------------- !MAGNESIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 0, GSSC = 1, GPPC = 0, GSPC = 0, GP2C = 0, HSP = 0 atomic_number = 12 !MNDO ! Reference: NONE element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: NONE element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 0.6985520D0 p_orb_exp_pm3(atomic_number) = 1.4834530D0 betas_pm3(atomic_number) = -2.0716910D0 betap_pm3(atomic_number) = -0.5695810D0 FN1_pm3(1,atomic_number) = 2.1170500D0 FN2_pm3(1,atomic_number) = 6.0094770D0 FN3_pm3(1,atomic_number) = 2.0844060D0 FN1_pm3(2,atomic_number) = -2.5477670D0 FN2_pm3(2,atomic_number) = 4.3953700D0 FN3_pm3(2,atomic_number) = 2.0636740D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 6.6943000D0 GSP_pm3(atomic_number) = 6.7939950D0 GPP_pm3(atomic_number) = 6.9104460D0 GP2_pm3(atomic_number) = 7.0908230D0 HSP_pm3(atomic_number) = 0.5433000D0 alp_pm3(atomic_number) = 1.3291470D0 USS_pm3(atomic_number) = -14.6236880D0 UPP_pm3(atomic_number) = -14.1734600D0 !------------------- !END MAGNESIUM !------------------- !------------------- !ALUMINIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 1, GSSC = 1, GPPC = 0, GSPC = 2, GP2C = 0, HSP = -1 atomic_number = 13 !MNDO ! Reference: L.P. DAVIS, ET.AL. J. COMP. CHEM., 2, 433, (1981) (index = 5) mndo_ref_index(atomic_number) = 5 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 1.4441610D0 p_orb_exp_mndo(atomic_number) = 1.4441610D0 betas_mndo(atomic_number) = -2.6702840D0 betap_mndo(atomic_number) = -2.6702840D0 GSS_mndo(atomic_number) = 8.09D00 GSP_mndo(atomic_number) = 6.63D00 GPP_mndo(atomic_number) = 5.98D00 GP2_mndo(atomic_number) = 5.40D00 HSP_mndo(atomic_number) = 0.70D00 alp_mndo(atomic_number) = 1.8688394D0 USS_mndo(atomic_number) = -23.8070970D0 UPP_mndo(atomic_number) = -17.5198780D0 !AM1 ! Reference: M. J. S. Dewar, A. J. Holder, Organometallics, 9, 508-511 (1990). (index = 19) am1_ref_index(atomic_number) = 19 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 1.5165930D0 p_orb_exp_am1(atomic_number) = 1.3063470D0 betas_am1(atomic_number) = -3.8668220D0 betap_am1(atomic_number) = -2.3171460D0 FN1_am1(1,atomic_number) = 0.0900000D0 FN2_am1(1,atomic_number) = 12.3924430D0 FN3_am1(1,atomic_number) = 2.0503940D0 FN1_am1(2,atomic_number) = 0.0000000D0 FN2_am1(2,atomic_number) = 0.0000000D0 FN3_am1(2,atomic_number) = 0.0000000D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 1 GSS_am1(atomic_number) = 8.0900000D0 GSP_am1(atomic_number) = 6.6300000D0 GPP_am1(atomic_number) = 5.9800000D0 GP2_am1(atomic_number) = 5.4000000D0 HSP_am1(atomic_number) = 0.7000000D0 alp_am1(atomic_number) = 1.9765860D0 USS_am1(atomic_number) = -24.3535850D0 UPP_am1(atomic_number) = -18.3636450D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 1.7028880D0 p_orb_exp_pm3(atomic_number) = 1.0736290D0 betas_pm3(atomic_number) = -0.5943010D0 betap_pm3(atomic_number) = -0.9565500D0 FN1_pm3(1,atomic_number) = -0.4730900D0 FN2_pm3(1,atomic_number) = 1.9158250D0 FN3_pm3(1,atomic_number) = 1.4517280D0 FN1_pm3(2,atomic_number) = -0.1540510D0 FN2_pm3(2,atomic_number) = 6.0050860D0 FN3_pm3(2,atomic_number) = 2.5199970D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 5.7767370D0 GSP_pm3(atomic_number) = 11.6598560D0 GPP_pm3(atomic_number) = 6.3477900D0 GP2_pm3(atomic_number) = 6.1210770D0 HSP_pm3(atomic_number) = 4.0062450D0 alp_pm3(atomic_number) = 1.5217030D0 USS_pm3(atomic_number) = -24.8454040D0 UPP_pm3(atomic_number) = -22.2641590D0 !------------------- !END ALUMINIUM !------------------- !------------------- !SILICON !------------------- !Notes for elec eng: IOS = 2, IOP = 2, GSSC = 1, GPPC = -0.5, GSPC = 4, GP2C = 1.5, HSP = -2 atomic_number = 14 !MNDO ! Reference: M.J.S.DEWAR, ET. AL. ORGANOMETALLICS 5, 375 (1986) (index = 6) mndo_ref_index(atomic_number) = 6 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 1.3159860D0 p_orb_exp_mndo(atomic_number) = 1.7099430D0 betas_mndo(atomic_number) = -9.0868040D0 betap_mndo(atomic_number) = -1.0758270D0 GSS_mndo(atomic_number) = 9.82D00 GSP_mndo(atomic_number) = 8.36D00 GPP_mndo(atomic_number) = 7.31D00 GP2_mndo(atomic_number) = 6.54D00 HSP_mndo(atomic_number) = 1.32D00 alp_mndo(atomic_number) = 2.2053160D0 USS_mndo(atomic_number) = -37.0375330D0 UPP_mndo(atomic_number) = -27.7696780D0 !AM1 ! Reference: M.J.S.DEWAR, C. JIE, ORGANOMETALLICS, 6, 1486-1490 (1987). (index = 20) am1_ref_index(atomic_number) = 20 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 1.830697D0 p_orb_exp_am1(atomic_number) = 1.2849530D0 betas_am1(atomic_number) = -3.784852D0 betap_am1(atomic_number) = -1.968123D0 FN1_am1(1,atomic_number) = 0.25D0 FN2_am1(1,atomic_number) = 9.000D0 FN3_am1(1,atomic_number) = 0.911453D0 FN1_am1(2,atomic_number) = 0.061513D0 FN2_am1(2,atomic_number) = 5.00D0 FN3_am1(2,atomic_number) = 1.995569D0 FN1_am1(3,atomic_number) = 0.0207890D0 FN2_am1(3,atomic_number) = 5.00D0 FN3_am1(3,atomic_number) = 2.990610D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 3 GSS_am1(atomic_number) = 9.8200000D0 GSP_am1(atomic_number) = 8.3600000D0 GPP_am1(atomic_number) = 7.3100000D0 GP2_am1(atomic_number) = 6.5400000D0 HSP_am1(atomic_number) = 1.3200000D0 alp_am1(atomic_number) = 2.257816D0 USS_am1(atomic_number) = -33.9536220D0 UPP_am1(atomic_number) = -28.9347490D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 1.6350750D0 p_orb_exp_pm3(atomic_number) = 1.3130880D0 betas_pm3(atomic_number) = -2.8621450D0 betap_pm3(atomic_number) = -3.9331480D0 FN1_pm3(1,atomic_number) = -0.3906000D0 FN2_pm3(1,atomic_number) = 6.0000540D0 FN3_pm3(1,atomic_number) = 0.6322620D0 FN1_pm3(2,atomic_number) = 0.0572590D0 FN2_pm3(2,atomic_number) = 6.0071830D0 FN3_pm3(2,atomic_number) = 2.0199870D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 5.0471960D0 GSP_pm3(atomic_number) = 5.9490570D0 GPP_pm3(atomic_number) = 6.7593670D0 GP2_pm3(atomic_number) = 5.1612970D0 HSP_pm3(atomic_number) = 0.9198320D0 alp_pm3(atomic_number) = 2.1358090D0 USS_pm3(atomic_number) = -26.7634830D0 UPP_pm3(atomic_number) = -22.8136350D0 !PDDG/PM3 ! Reference Tubert-Brohman, Guimaraes and Jorgensen, 2005, J Chem Theory Comput., 1: 817-823 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -66.839000D0 s_orb_exp_pddgpm3(atomic_number) = 1.586389D0 p_orb_exp_pddgpm3(atomic_number) = 1.485958D0 betas_pddgpm3(atomic_number) = -3.376445D0 betap_pddgpm3(atomic_number) = -3.620969D0 FN1_pddgpm3(1,atomic_number) = -0.071314D0 FN2_pddgpm3(1,atomic_number) = 6.000000D0 FN3_pddgpm3(1,atomic_number) = 0.237995D0 FN1_pddgpm3(2,atomic_number) = 0.089451D0 FN2_pddgpm3(2,atomic_number) = 6.000000D0 FN3_pddgpm3(2,atomic_number) = 1.897728D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 5.0471960D0 GSP_pddgpm3(atomic_number) = 5.9490570D0 GPP_pddgpm3(atomic_number) = 6.7593670D0 GP2_pddgpm3(atomic_number) = 5.1612970D0 HSP_pddgpm3(atomic_number) = 0.9198320D0 alp_pddgpm3(atomic_number) = 2.215157D0 USS_pddgpm3(atomic_number) = -26.332522D0 UPP_pddgpm3(atomic_number) = -22.602540D0 PDDGC1_pm3(atomic_number) = -0.091928D0 PDDGC2_pm3(atomic_number) = -0.040753D0 PDDGE1_pm3(atomic_number) = 1.163190D0 PDDGE2_pm3(atomic_number) = 2.190526D0 !------------------- !END SILICON !------------------- !------------------- !PHOSPHORUS !------------------- !Notes for elec eng: IOS = 2, IOP = 3, GSSC = 1, GPPC = -1.5, GSPC = 6, GP2C = 4.5, HSP = -3 atomic_number = 15 !MNDO ! Reference: M.J.S.DEWAR, M.L.MCKEE, H.S.RZEPA,J. AM. CHEM. SOC., 100 3607 1978 (index = 7) mndo_ref_index(atomic_number) = 7 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.1087200D0 p_orb_exp_mndo(atomic_number) = 1.7858100D0 betas_mndo(atomic_number) = -6.7916000D0 betap_mndo(atomic_number) = -6.7916000D0 GSS_mndo(atomic_number) = 11.56D00 GSP_mndo(atomic_number) = 10.08D00 GPP_mndo(atomic_number) = 8.64D00 GP2_mndo(atomic_number) = 7.68D00 HSP_mndo(atomic_number) = 1.92D00 alp_mndo(atomic_number) = 2.4152800D0 USS_mndo(atomic_number) = -56.1433600D0 UPP_mndo(atomic_number) = -42.8510800D0 !AM1 ! Reference: M.J.S.DEWAR, JIE, C, THEOCHEM, 187,1 (1989) (index = 21) am1_ref_index(atomic_number) = 21 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 1.9812800D0 p_orb_exp_am1(atomic_number) = 1.8751500D0 betas_am1(atomic_number) = -6.3537640D0 betap_am1(atomic_number) = -6.5907090D0 FN1_am1(1,atomic_number) = -0.0318270D0 FN2_am1(1,atomic_number) = 6.0000000D0 FN3_am1(1,atomic_number) = 1.4743230D0 FN1_am1(2,atomic_number) = 0.0184700D0 FN2_am1(2,atomic_number) = 7.0000000D0 FN3_am1(2,atomic_number) = 1.7793540D0 FN1_am1(3,atomic_number) = 0.0332900D0 FN2_am1(3,atomic_number) = 9.0000000D0 FN3_am1(3,atomic_number) = 3.0065760D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 3 GSS_am1(atomic_number) = 11.5600050D0 GSP_am1(atomic_number) = 5.2374490D0 GPP_am1(atomic_number) = 7.8775890D0 GP2_am1(atomic_number) = 7.3076480D0 HSP_am1(atomic_number) = 0.7792380D0 alp_am1(atomic_number) = 2.4553220D0 USS_am1(atomic_number) = -42.0298630D0 UPP_am1(atomic_number) = -34.0307090D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.0175630D0 p_orb_exp_pm3(atomic_number) = 1.5047320D0 betas_pm3(atomic_number) = -12.6158790D0 betap_pm3(atomic_number) = -4.1600400D0 FN1_pm3(1,atomic_number) = -0.6114210D0 FN2_pm3(1,atomic_number) = 1.9972720D0 FN3_pm3(1,atomic_number) = 0.7946240D0 FN1_pm3(2,atomic_number) = -0.0939350D0 FN2_pm3(2,atomic_number) = 1.9983600D0 FN3_pm3(2,atomic_number) = 1.9106770D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 7.8016150D0 GSP_pm3(atomic_number) = 5.1869490D0 GPP_pm3(atomic_number) = 6.6184780D0 GP2_pm3(atomic_number) = 6.0620020D0 HSP_pm3(atomic_number) = 1.5428090D0 alp_pm3(atomic_number) = 1.9405340D0 USS_pm3(atomic_number) = -40.4130960D0 UPP_pm3(atomic_number) = -29.5930520D0 !PDDG/PM3 ! Reference Tubert-Brohman, Guimaraes and Jorgensen, 2005, J Chem Theory Comput., 1: 817-823 (Index 31) pddgpm3_ref_index(atomic_number) = 31 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -117.212854D0 s_orb_exp_pddgpm3(atomic_number) = 2.395882D0 p_orb_exp_pddgpm3(atomic_number) = 1.742213D0 betas_pddgpm3(atomic_number) = -12.676297D0 betap_pddgpm3(atomic_number) = -7.093318D0 FN1_pddgpm3(1,atomic_number) = -0.398055D0 FN2_pddgpm3(1,atomic_number) = 1.997272D0 FN3_pddgpm3(1,atomic_number) = 0.950073D0 FN1_pddgpm3(2,atomic_number) = -0.079653D0 FN2_pddgpm3(2,atomic_number) = 1.998360D0 FN3_pddgpm3(2,atomic_number) = 2.336959D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 7.8016150D0 GSP_pddgpm3(atomic_number) = 5.1869490D0 GPP_pddgpm3(atomic_number) = 6.6184780D0 GP2_pddgpm3(atomic_number) = 6.0620020D0 HSP_pddgpm3(atomic_number) = 1.5428090D0 alp_pddgpm3(atomic_number) = 2.005294D0 USS_pddgpm3(atomic_number) = -37.882113D0 UPP_pddgpm3(atomic_number) = -30.312979D0 PDDGC1_pm3(atomic_number) = 0.462741D0 PDDGC2_pm3(atomic_number) = -0.020444D0 PDDGE1_pm3(atomic_number) = 0.714296D0 PDDGE2_pm3(atomic_number) = 2.041209D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 2.12240118d0 p_orb_exp_rm1(atomic_number) = 1.74327954d0 betas_rm1(atomic_number) = -6.13514969d0 betap_rm1(atomic_number) = -5.94442127d0 FN1_rm1(1,atomic_number) = -0.41063467d0 FN2_rm1(1,atomic_number) = 6.08752832d0 FN3_rm1(1,atomic_number) = 1.31650261d0 FN1_rm1(2,atomic_number) = -0.16299288d0 FN2_rm1(2,atomic_number) = 7.09472602d0 FN3_rm1(2,atomic_number) = 1.90721319d0 FN1_rm1(3,atomic_number) = -0.04887125d0 FN2_rm1(3,atomic_number) = 8.99979308d0 FN3_rm1(3,atomic_number) = 2.658577780d0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 3 GSS_rm1(atomic_number) = 11.08059265d0 GSP_rm1(atomic_number) = 5.68339201d0 GPP_rm1(atomic_number) = 7.60417563d0 GP2_rm1(atomic_number) = 7.40265182d0 HSP_rm1(atomic_number) = 1.16181792d0 alp_rm1(atomic_number) = 1.90993294d0 USS_rm1(atomic_number) = -41.81533184d0 UPP_rm1(atomic_number) = -34.38342529d0 !------------------- !END PHOSPHORUS !------------------- !------------------- !SULPHUR !------------------- !Notes for elec eng: IOS = 2, IOP = 4, GSSC = 1, GPPC = -0.5, GSPC = 8, GP2C = 6.5, HSP = -4 atomic_number = 16 !MNDO ! Reference: M.J.S.DEWAR, C.H. REYNOLDS, J. COMP. CHEM. 7, 140-143 (1986) (index = 8) mndo_ref_index(atomic_number) = 8 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.3129620D0 p_orb_exp_mndo(atomic_number) = 2.0091460D0 betas_mndo(atomic_number) = -10.7616700D0 betap_mndo(atomic_number) = -10.1084330D0 GSS_mndo(atomic_number) = 12.88D00 GSP_mndo(atomic_number) = 11.26D00 GPP_mndo(atomic_number) = 9.90D00 GP2_mndo(atomic_number) = 8.83D00 HSP_mndo(atomic_number) = 2.26D00 alp_mndo(atomic_number) = 2.4780260D0 USS_mndo(atomic_number) = -72.2422810D0 UPP_mndo(atomic_number) = -56.9732070D0 !AM1 ! Reference: M.J.S.DEWAR, Y-C YUAN, INORGANIC CHEMISTRY 29 (19): 3881-3890 SEP 19 1990 (Index = 22) am1_ref_index(atomic_number) = 22 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 2.3665150D0 p_orb_exp_am1(atomic_number) = 1.6672630D0 betas_am1(atomic_number) = -3.9205660D0 betap_am1(atomic_number) = -7.9052780D0 FN1_am1(1,atomic_number) = -0.5091950D0 FN2_am1(1,atomic_number) = 4.5936910D0 FN3_am1(1,atomic_number) = 0.7706650D0 FN1_am1(2,atomic_number) = -0.0118630D0 FN2_am1(2,atomic_number) = 5.8657310D0 FN3_am1(2,atomic_number) = 1.5033130D0 FN1_am1(3,atomic_number) = 0.0123340D0 FN2_am1(3,atomic_number) = 13.5573360D0 FN3_am1(3,atomic_number) = 2.0091730D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 3 GSS_am1(atomic_number) = 11.7863290D0 GSP_am1(atomic_number) = 8.6631270D0 GPP_am1(atomic_number) = 10.0393080D0 GP2_am1(atomic_number) = 7.7816880D0 HSP_am1(atomic_number) = 2.5321370D0 alp_am1(atomic_number) = 2.4616480D0 USS_am1(atomic_number) = -56.6940560D0 UPP_am1(atomic_number) = -48.7170490D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM.10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 1.8911850D0 p_orb_exp_pm3(atomic_number) = 1.6589720D0 betas_pm3(atomic_number) = -8.8274650D0 betap_pm3(atomic_number) = -8.0914150D0 FN1_pm3(1,atomic_number) = -0.3991910D0 FN2_pm3(1,atomic_number) = 6.0006690D0 FN3_pm3(1,atomic_number) = 0.9621230D0 FN1_pm3(2,atomic_number) = -0.0548990D0 FN2_pm3(2,atomic_number) = 6.0018450D0 FN3_pm3(2,atomic_number) = 1.5799440D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 8.9646670D0 GSP_pm3(atomic_number) = 6.7859360D0 GPP_pm3(atomic_number) = 9.9681640D0 GP2_pm3(atomic_number) = 7.9702470D0 HSP_pm3(atomic_number) = 4.0418360D0 alp_pm3(atomic_number) = 2.2697060D0 USS_pm3(atomic_number) = -49.8953710D0 UPP_pm3(atomic_number) = -44.3925830D0 !PDDG/PM3 ! Reference Tubert-Brohman, Guimaraes and Jorgensen, 2005, J Chem Theory Comput., 1: 817-823 (Index 31) pddgpm3_ref_index(atomic_number) = 31 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -166.3365540000D0 s_orb_exp_pddgpm3(atomic_number) = 1.0120020000D0 p_orb_exp_pddgpm3(atomic_number) = 1.8769990000D0 betas_pddgpm3(atomic_number) = -2.9539120000D0 betap_pddgpm3(atomic_number) = -8.5077790000D0 FN1_pddgpm3(1,atomic_number) = -0.330692000D0 FN2_pddgpm3(1,atomic_number) = 6.000000D0 FN3_pddgpm3(1,atomic_number) = 0.823837000D0 FN1_pddgpm3(2,atomic_number) = 0.024171000D0 FN2_pddgpm3(2,atomic_number) = 6.000000D0 FN3_pddgpm3(2,atomic_number) = 2.017756000D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 8.9646670D0 GSP_pddgpm3(atomic_number) = 6.7859360D0 GPP_pddgpm3(atomic_number) = 9.9681640D0 GP2_pddgpm3(atomic_number) = 7.9702470D0 HSP_pddgpm3(atomic_number) = 4.0418360D0 alp_pddgpm3(atomic_number) = 2.5397510000D0 USS_pddgpm3(atomic_number) = -43.9063660000D0 UPP_pddgpm3(atomic_number) = -43.4613480000D0 PDDGC1_pm3(atomic_number) = 0.120434000D0 PDDGC2_pm3(atomic_number) = -0.002663D0 PDDGE1_pm3(atomic_number) = 0.672870D0 PDDGE2_pm3(atomic_number) = 2.032340D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 2.13344308d0 p_orb_exp_rm1(atomic_number) = 1.87460650d0 betas_rm1(atomic_number) = -1.95910719d0 betap_rm1(atomic_number) = -8.77430652 FN1_rm1(1,atomic_number) = -0.74601055d0 FN2_rm1(1,atomic_number) = 4.81038002d0 FN3_rm1(1,atomic_number) = 0.59380129d0 FN1_rm1(2,atomic_number) = -0.06519286d0 FN2_rm1(2,atomic_number) = 7.20760864d0 FN3_rm1(2,atomic_number) = 1.29492008d0 FN1_rm1(3,atomic_number) = -0.00655977d0 FN2_rm1(3,atomic_number) = 9.00000180d0 FN3_rm1(3,atomic_number) = 1.80060151d0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 3 GSS_rm1(atomic_number) = 12.48828408d0 GSP_rm1(atomic_number) = 8.56910574d0 GPP_rm1(atomic_number) = 8.52301167d0 GP2_rm1(atomic_number) = 7.66863296d0 HSP_rm1(atomic_number) = 3.88978932d0 alp_rm1(atomic_number) = 2.44015636d0 USS_rm1(atomic_number) = -55.16775121d0 UPP_rm1(atomic_number) = -46.52930422d0 !------------------- !END SULPHUR !------------------- !------------------- !CHLORINE !------------------- !Notes for elec eng: IOS = 2, IOP = 5, GSSC = 1, GPPC = 0, GSPC = 10, GP2C = 10, HSP = -5 atomic_number = 17 !MNDO ! Reference: M.J.S.DEWAR, H.S.RZEPA, J. COMP. CHEM., 4, 158, (1983) (index = 9) mndo_ref_index(atomic_number) = 9 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 3.7846450D0 p_orb_exp_mndo(atomic_number) = 2.0362630D0 betas_mndo(atomic_number) = -14.2623200D0 betap_mndo(atomic_number) = -14.2623200D0 GSS_mndo(atomic_number) = 15.03D00 GSP_mndo(atomic_number) = 13.16D00 GPP_mndo(atomic_number) = 11.30D00 GP2_mndo(atomic_number) = 9.97D00 HSP_mndo(atomic_number) = 2.42D00 alp_mndo(atomic_number) = 2.5422010D0 USS_mndo(atomic_number) = -100.2271660D0 UPP_mndo(atomic_number) = -77.3786670D0 !AM1 ! Reference: M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). (index = 18) am1_ref_index(atomic_number) = 18 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 3.6313760D0 p_orb_exp_am1(atomic_number) = 2.0767990D0 betas_am1(atomic_number) = -24.5946700D0 betap_am1(atomic_number) = -14.6372160D0 FN1_am1(1,atomic_number) = 0.0942430D0 FN2_am1(1,atomic_number) = 4.0000000D0 FN3_am1(1,atomic_number) = 1.3000000D0 FN1_am1(2,atomic_number) = 0.0271680D0 FN2_am1(2,atomic_number) = 4.0000000D0 FN3_am1(2,atomic_number) = 2.1000000D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 2 GSS_am1(atomic_number) = 15.0300000D0 GSP_am1(atomic_number) = 13.1600000D0 GPP_am1(atomic_number) = 11.3000000D0 GP2_am1(atomic_number) = 9.9700000D0 HSP_am1(atomic_number) = 2.4200000D0 alp_am1(atomic_number) = 2.9193680D0 USS_am1(atomic_number) = -111.6139480D0 UPP_am1(atomic_number) = -76.6401070D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM.10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.2462100D0 p_orb_exp_pm3(atomic_number) = 2.1510100D0 betas_pm3(atomic_number) = -27.5285600D0 betap_pm3(atomic_number) = -11.5939220D0 FN1_pm3(1,atomic_number) = -0.1715910D0 FN2_pm3(1,atomic_number) = 6.0008020D0 FN3_pm3(1,atomic_number) = 1.0875020D0 FN1_pm3(2,atomic_number) = -0.0134580D0 FN2_pm3(2,atomic_number) = 1.9666180D0 FN3_pm3(2,atomic_number) = 2.2928910D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 16.0136010D0 GSP_pm3(atomic_number) = 8.0481150D0 GPP_pm3(atomic_number) = 7.5222150D0 GP2_pm3(atomic_number) = 7.5041540D0 HSP_pm3(atomic_number) = 3.4811530D0 alp_pm3(atomic_number) = 2.5172960D0 USS_pm3(atomic_number) = -100.6267470D0 UPP_pm3(atomic_number) = -53.6143960D0 !PDDG/PM3 ! Reference Tubert-Brohman, Werneck, Repasky and Jorgensen, 2003, J Comp Chem, 25: 138-150 (Index 30) pddgpm3_ref_index(atomic_number) = 30 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -305.715201D0 s_orb_exp_pddgpm3(atomic_number) = 2.548268D0 p_orb_exp_pddgpm3(atomic_number) = 2.284624D0 betas_pddgpm3(atomic_number) = -26.913129D0 betap_pddgpm3(atomic_number) = -14.991178D0 FN1_pddgpm3(1,atomic_number) = -0.112222D0 FN2_pddgpm3(1,atomic_number) = 5.963719D0 FN3_pddgpm3(1,atomic_number) = 1.027719D0 FN1_pddgpm3(2,atomic_number) = -0.013061D0 FN2_pddgpm3(2,atomic_number) = 1.999556D0 FN3_pddgpm3(2,atomic_number) = 2.286377D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 16.0136010D0 GSP_pddgpm3(atomic_number) = 8.0481150D0 GPP_pddgpm3(atomic_number) = 7.5222150D0 GP2_pddgpm3(atomic_number) = 7.5041540D0 HSP_pddgpm3(atomic_number) = 3.4811530D0 alp_pddgpm3(atomic_number) = 2.497617D0 USS_pddgpm3(atomic_number) = -95.094434D0 UPP_pddgpm3(atomic_number) = -53.921651D0 PDDGC1_pm3(atomic_number) = -0.016552D0 PDDGC2_pm3(atomic_number) = -0.016646D0 PDDGE1_pm3(atomic_number) = 1.727690D0 PDDGE2_pm3(atomic_number) = 1.784655D0 !PDDG/MNDO ! Reference Tubert-Brohman, Werneck, Repasky and Jorgensen, 2003, J Comp Chem, 25: 138-150 (Index 30) pddgmndo_ref_index(atomic_number) = 30 element_supported_pddgmndo(atomic_number) = .true. elec_eng_pddgmndo(atomic_number) = -378.909727D0 s_orb_exp_pddgmndo(atomic_number) = 4.212404D0 p_orb_exp_pddgmndo(atomic_number) = 2.037647D0 betas_pddgmndo(atomic_number) = -15.663317D0 betap_pddgmndo(atomic_number) = -15.399331D0 GSS_pddgmndo(atomic_number) = 15.03D0 GSP_pddgmndo(atomic_number) = 13.16D0 GPP_pddgmndo(atomic_number) = 11.30D0 GP2_pddgmndo(atomic_number) = 9.97D0 HSP_pddgmndo(atomic_number) = 2.42D0 alp_pddgmndo(atomic_number) = 2.602846D0 USS_pddgmndo(atomic_number) = -111.133653D0 UPP_pddgmndo(atomic_number) = -78.062493D0 PDDGC1_mndo(atomic_number) = -0.017119D0 PDDGC2_mndo(atomic_number) = 0.005497D0 PDDGE1_mndo(atomic_number) = 1.466335D0 PDDGE2_mndo(atomic_number) = 2.236842D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 3.86491071d0 p_orb_exp_rm1(atomic_number) = 1.89593144d0 betas_rm1(atomic_number) = -19.92430432d0 betap_rm1(atomic_number) = -11.52935197d0 FN1_rm1(1,atomic_number) = 0.12947108d0 FN2_rm1(1,atomic_number) = 2.97724424d0 FN3_rm1(1,atomic_number) = 1.46749784d0 FN1_rm1(2,atomic_number) = 0.00288899d0 FN2_rm1(2,atomic_number) = 7.09827589d0 FN3_rm1(2,atomic_number) = 2.50002723d0 FN1_rm1(3,atomic_number) = 0.0d0 FN2_rm1(3,atomic_number) = 0.0d0 FN3_rm1(3,atomic_number) = 0.0d0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 2 GSS_rm1(atomic_number) = 15.36023105d0 GSP_rm1(atomic_number) = 13.30671171d0 GPP_rm1(atomic_number) = 12.56502640d0 GP2_rm1(atomic_number) = 9.66397083d0 HSP_rm1(atomic_number) = 1.76489897d0 alp_rm1(atomic_number) = 3.69358828d0 USS_rm1(atomic_number) = -118.47306918d0 UPP_rm1(atomic_number) = -76.35330340d0 !------------------- !END CHLORINE !------------------- !------------------- !IRON !------------------- atomic_number = 26 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.P. McNamara et al., J. Mol. Gra. Mod., 24, 128, (2005) (Index 32) ! NOTE: The PM3 Iron parameters are a restricted set in that they require a pairwise ! definition for core-core interactions. Thus at present the only combinations ! available are Fe-H, Fe-C, Fe-N, Fe-O, Fe-S, Fe-Cl and Fe-Br. Thus you can only ! have one Fe atom in the QM region. pm3_ref_index(atomic_number) = 32 element_supported_pm3(atomic_number) = .false. !------------------- !END IRON !------------------- !------------------- !ZINC !------------------- !Notes for elec eng: IOS = 2, IOP = 0, GSSC = 1, GPPC = 0, GSPC = 0, GP2C = 0, HSP = 0 atomic_number = 30 !MNDO ! Reference: M.J.S. DEWAR, K.M. MERZ, ORGANOMETALLICS, 5, 1494-1496 (1986) (index = 10) mndo_ref_index(atomic_number) = 10 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.0473590D0 p_orb_exp_mndo(atomic_number) = 1.4609460D0 betas_mndo(atomic_number) = -1.0000000D0 betap_mndo(atomic_number) = -2.0000000D0 GSS_mndo(atomic_number) = 11.8000000D0 GSP_mndo(atomic_number) = 11.1820180D0 GPP_mndo(atomic_number) = 13.3000000D0 GP2_mndo(atomic_number) = 12.9305200D0 HSP_mndo(atomic_number) = 0.4846060D0 alp_mndo(atomic_number) = 1.5064570D0 USS_mndo(atomic_number) = -20.8397160D0 UPP_mndo(atomic_number) = -19.6252240D0 !AM1 ! Reference: M.J.S. DEWAR, K.M. MERZ, ORGANOMETALLICS, 7, 522-524 (1988) (Index 23) am1_ref_index(atomic_number) = 23 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 1.9542990D0 p_orb_exp_am1(atomic_number) = 1.3723650D0 betas_am1(atomic_number) = -1.9974290D0 betap_am1(atomic_number) = -4.7581190D0 FN1_am1(1,atomic_number) = 0.0000000D0 FN2_am1(1,atomic_number) = 0.0000000D0 FN3_am1(1,atomic_number) = 0.0000000D0 FN1_am1(2,atomic_number) = 0.0000000D0 FN2_am1(2,atomic_number) = 0.0000000D0 FN3_am1(2,atomic_number) = 0.0000000D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 0 GSS_am1(atomic_number) = 11.8000000D0 GSP_am1(atomic_number) = 11.1820180D0 GPP_am1(atomic_number) = 13.3000000D0 GP2_am1(atomic_number) = 12.9305200D0 HSP_am1(atomic_number) = 0.4846060D0 alp_am1(atomic_number) = 1.4845630D0 USS_am1(atomic_number) = -21.0400080D0 UPP_am1(atomic_number) = -17.6555740D0 !PM3 ! Reference: Brothers et al. 2004 pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 1.4341890D0 p_orb_exp_pm3(atomic_number) = 1.4545820D0 betas_pm3(atomic_number) = -0.5705140D0 betap_pm3(atomic_number) = -4.1245870D0 FN1_pm3(1,atomic_number) = -0.262170D0 FN2_pm3(1,atomic_number) = 4.7309390D0 FN3_pm3(1,atomic_number) = 1.8022450D0 FN1_pm3(2,atomic_number) = -0.13291700D0 FN2_pm3(2,atomic_number) = 0.9599290D0 FN3_pm3(2,atomic_number) = 2.3824630D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 8.4965710D0 GSP_pm3(atomic_number) = 8.3019450D0 GPP_pm3(atomic_number) = 6.4853290D0 GP2_pm3(atomic_number) = 6.2358930D0 HSP_pm3(atomic_number) = 0.8023580D0 alp_pm3(atomic_number) = 1.3602520D0 USS_pm3(atomic_number) = -16.9746360D0 UPP_pm3(atomic_number) = -9.7941560D0 !------------------- !END ZINC !------------------- !------------------- !GALLIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 1, GSSC = 1, GPPC = 0, GSPC = 2, GP2C = 0, HSP = -1 atomic_number = 31 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 1.8470400D0 p_orb_exp_pm3(atomic_number) = 0.8394110D0 betas_pm3(atomic_number) = -4.9456180D0 betap_pm3(atomic_number) = -0.4070530D0 FN1_pm3(1,atomic_number) = -0.5601790D0 FN2_pm3(1,atomic_number) = 5.6232730D0 FN3_pm3(1,atomic_number) = 1.5317800D0 FN1_pm3(2,atomic_number) = -0.2727310D0 FN2_pm3(2,atomic_number) = 1.9918430D0 FN3_pm3(2,atomic_number) = 2.1838640D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 8.4585540D0 GSP_pm3(atomic_number) = 8.9256190D0 GPP_pm3(atomic_number) = 5.0868550D0 GP2_pm3(atomic_number) = 4.9830450D0 HSP_pm3(atomic_number) = 2.0512600D0 alp_pm3(atomic_number) = 1.6051150D0 USS_pm3(atomic_number) = -29.8555930D0 UPP_pm3(atomic_number) = -21.8753710D0 !------------------- !END GALLIUM !------------------- !------------------- !GERMANIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 2, GSSC = 1, GPPC = -0.5, GSPC = 4, GP2C = 1.5, HSP = -2 atomic_number = 32 !MNDO ! Reference: M.J.S.DEWAR, G.L.GRADY, E.F.HEALY,ORGANOMETALLICS 6 186-189, (1987) (index = 11) mndo_ref_index(atomic_number) = 11 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 1.2931800D0 p_orb_exp_mndo(atomic_number) = 2.0205640D0 betas_mndo(atomic_number) = -4.5164790D0 betap_mndo(atomic_number) = -1.7555170D0 GSS_mndo(atomic_number) = 9.8000000D0 GSP_mndo(atomic_number) = 8.3000000D0 GPP_mndo(atomic_number) = 7.3000000D0 GP2_mndo(atomic_number) = 6.5000000D0 HSP_mndo(atomic_number) = 1.3000000D0 alp_mndo(atomic_number) = 1.9784980D0 USS_mndo(atomic_number) = -33.9493670D0 UPP_mndo(atomic_number) = -27.4251050D0 !AM1 ! Reference: M.J.S.Dewar and C.Jie, Organometallics, 8, 1544, (1989) (index = 24) am1_ref_index(atomic_number) = 24 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 1.2196310D0 p_orb_exp_am1(atomic_number) = 1.9827940D0 betas_am1(atomic_number) = -4.3566070D0 betap_am1(atomic_number) = -0.9910910D0 FN1_am1(1,atomic_number) = 0.0000000D0 FN2_am1(1,atomic_number) = 0.0000000D0 FN3_am1(1,atomic_number) = 0.0000000D0 FN1_am1(2,atomic_number) = 0.0000000D0 FN2_am1(2,atomic_number) = 0.0000000D0 FN3_am1(2,atomic_number) = 0.0000000D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 0 GSS_am1(atomic_number) = 10.1686050D0 GSP_am1(atomic_number) = 8.1444730D0 GPP_am1(atomic_number) = 6.6719020D0 GP2_am1(atomic_number) = 6.2697060D0 HSP_am1(atomic_number) = 0.9370930D0 alp_am1(atomic_number) = 2.1364050D0 USS_am1(atomic_number) = -34.1838890D0 UPP_am1(atomic_number) = -28.6408110D0 !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.2373526D0 p_orb_exp_pm3(atomic_number) = 1.5924319D0 betas_pm3(atomic_number) = -5.3250024D0 betap_pm3(atomic_number) = -2.2501567D0 FN1_pm3(1,atomic_number) = 0.9631726D0 FN2_pm3(1,atomic_number) = 6.0120134D0 FN3_pm3(1,atomic_number) = 2.1633655D0 FN1_pm3(2,atomic_number) =-0.9593891D0 FN2_pm3(2,atomic_number) = 5.7491802D0 FN3_pm3(2,atomic_number) = 2.1693724D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 5.3769635D0 GSP_pm3(atomic_number) = 10.2095293D0 GPP_pm3(atomic_number) = 7.6718647D0 GP2_pm3(atomic_number) = 6.9242663D0 HSP_pm3(atomic_number) = 1.3370204D0 alp_pm3(atomic_number) = 1.9723370D0 USS_pm3(atomic_number) = -35.4671955D0 UPP_pm3(atomic_number) = -31.5863583D0 !------------------- !END GERMANIUM !------------------- !------------------- !ARSENIC !------------------- !Notes for elec eng: IOS = 2, IOP = 3, GSSC = 1, GPPC = -1.5, GSPC = 6, GP2C = 4.5, HSP = -3 atomic_number = 33 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.6361770D0 p_orb_exp_pm3(atomic_number) = 1.7038890D0 betas_pm3(atomic_number) = -8.2321650D0 betap_pm3(atomic_number) = -5.0173860D0 FN1_pm3(1,atomic_number) =-0.4600950D0 FN2_pm3(1,atomic_number) = 1.9831150D0 FN3_pm3(1,atomic_number) = 1.0867930D0 FN1_pm3(2,atomic_number) =-0.0889960D0 FN2_pm3(2,atomic_number) = 1.9929440D0 FN3_pm3(2,atomic_number) = 2.1400580D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 8.7890010D0 GSP_pm3(atomic_number) = 5.3979830D0 GPP_pm3(atomic_number) = 8.2872500D0 GP2_pm3(atomic_number) = 8.2103460D0 HSP_pm3(atomic_number) = 1.9510340D0 alp_pm3(atomic_number) = 1.7944770D0 USS_pm3(atomic_number) = -38.5074240D0 UPP_pm3(atomic_number) = -35.1524150D0 !------------------- !END ARSENIC !------------------- !------------------- !SELENIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 4, GSSC = 1, GPPC = -0.5, GSPC = 8, GP2C = 6.5, HSP = -4 atomic_number = 34 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.8280510D0 p_orb_exp_pm3(atomic_number) = 1.7325360D0 betas_pm3(atomic_number) = -6.1578220D0 betap_pm3(atomic_number) = -5.4930390D0 FN1_pm3(1,atomic_number) = 0.0478730D0 FN2_pm3(1,atomic_number) = 6.0074000D0 FN3_pm3(1,atomic_number) = 2.0817170D0 FN1_pm3(2,atomic_number) = 0.1147200D0 FN2_pm3(2,atomic_number) = 6.0086720D0 FN3_pm3(2,atomic_number) = 1.5164230D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 7.4325910D0 GSP_pm3(atomic_number) = 10.0604610D0 GPP_pm3(atomic_number) = 9.5683260D0 GP2_pm3(atomic_number) = 7.7242890D0 HSP_pm3(atomic_number) = 4.0165580D0 alp_pm3(atomic_number) = 3.0439570D0 USS_pm3(atomic_number) = -55.3781350D0 UPP_pm3(atomic_number) = -49.8230760D0 !------------------- !END SELENIUM !------------------- !------------------- !BROMINE !------------------- !Notes for elec eng: IOS = 2, IOP = 5, GSSC = 1, GPPC = 0, GSPC = 10, GP2C = 10, HSP = -5 atomic_number = 35 !MNDO ! Reference: M.J.S.DEWAR, E.F. HEALY, J. COMP. CHEM., 4, 542, (1983) (index = 12) mndo_ref_index(atomic_number) = 12 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 3.8543019D0 p_orb_exp_mndo(atomic_number) = 2.1992091D0 betas_mndo(atomic_number) = -8.9171070D0 betap_mndo(atomic_number) = -9.9437400D0 GSS_mndo(atomic_number) = 15.03643948D0 GSP_mndo(atomic_number) = 13.03468242D0 GPP_mndo(atomic_number) = 11.27632539D0 GP2_mndo(atomic_number) = 9.85442552D0 HSP_mndo(atomic_number) = 2.45586832D0 alp_mndo(atomic_number) = 2.4457051D0 USS_mndo(atomic_number) = -99.9864405D0 UPP_mndo(atomic_number) = -75.6713075D0 !AM1 ! Reference: Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). (index = 18) am1_ref_index(atomic_number) = 18 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 3.0641330D0 p_orb_exp_am1(atomic_number) = 2.0383330D0 betas_am1(atomic_number) = -19.3998800D0 betap_am1(atomic_number) = -8.9571950D0 FN1_am1(1,atomic_number) = 0.0666850D0 FN2_am1(1,atomic_number) = 4.0000000D0 FN3_am1(1,atomic_number) = 1.5000000D0 FN1_am1(2,atomic_number) = 0.0255680D0 FN2_am1(2,atomic_number) = 4.0000000D0 FN3_am1(2,atomic_number) = 2.3000000D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 2 GSS_am1(atomic_number) = 15.0364395D0 GSP_am1(atomic_number) = 13.0346824D0 GPP_am1(atomic_number) = 11.2763254D0 GP2_am1(atomic_number) = 9.8544255D0 HSP_am1(atomic_number) = 2.4558683D0 alp_am1(atomic_number) = 2.5765460D0 USS_am1(atomic_number) = -104.6560630D0 UPP_am1(atomic_number) = -74.9300520D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM.10, 209 (1989). (Index 26) pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 5.3484570D0 p_orb_exp_pm3(atomic_number) = 2.1275900D0 betas_pm3(atomic_number) = -31.1713420D0 betap_pm3(atomic_number) = -6.8140130D0 FN1_pm3(1,atomic_number) = 0.9604580D0 FN2_pm3(1,atomic_number) = 5.9765080D0 FN3_pm3(1,atomic_number) = 2.3216540D0 FN1_pm3(2,atomic_number) =-0.9549160D0 FN2_pm3(2,atomic_number) = 5.9447030D0 FN3_pm3(2,atomic_number) = 2.3281420D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 15.9434250D0 GSP_pm3(atomic_number) = 16.0616800D0 GPP_pm3(atomic_number) = 8.2827630D0 GP2_pm3(atomic_number) = 7.8168490D0 HSP_pm3(atomic_number) = 0.5788690D0 alp_pm3(atomic_number) = 2.5118420D0 USS_pm3(atomic_number) = -116.6193110D0 UPP_pm3(atomic_number) = -74.2271290D0 !PDDG/PM3 ! Reference Tubert-Brohman, Werneck, Repasky and Jorgensen, 2003, J Comp Chem, 25: 138-150 (Index 30) pddgpm3_ref_index(atomic_number) = 30 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -351.013887D0 s_orb_exp_pddgpm3(atomic_number) = 4.345079D0 p_orb_exp_pddgpm3(atomic_number) = 2.190961D0 betas_pddgpm3(atomic_number) = -21.538044D0 betap_pddgpm3(atomic_number) = -8.524764D0 FN1_pddgpm3(1,atomic_number) = 0.961362D0 FN2_pddgpm3(1,atomic_number) = 6.013600D0 FN3_pddgpm3(1,atomic_number) = 2.340445D0 FN1_pddgpm3(2,atomic_number) = -0.948834D0 FN2_pddgpm3(2,atomic_number) = 5.976329D0 FN3_pddgpm3(2,atomic_number) = 2.348745D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 15.9434250D0 GSP_pddgpm3(atomic_number) = 16.0616800D0 GPP_pddgpm3(atomic_number) = 8.2827630D0 GP2_pddgpm3(atomic_number) = 7.8168490D0 HSP_pddgpm3(atomic_number) = 0.5788690D0 alp_pddgpm3(atomic_number) = 2.424673D0 USS_pddgpm3(atomic_number) = -115.841963D0 UPP_pddgpm3(atomic_number) = -74.205146D0 PDDGC1_pm3(atomic_number) = -0.013772D0 PDDGC2_pm3(atomic_number) = 0.008849D0 PDDGE1_pm3(atomic_number) = 1.852030D0 PDDGE2_pm3(atomic_number) = 2.338958D0 !PDDG/MNDO ! Reference: Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 30) pddgmndo_ref_index(atomic_number) = 30 element_supported_pddgmndo(atomic_number) = .true. elec_eng_pddgmndo(atomic_number) = -349.564096D0 s_orb_exp_pddgmndo(atomic_number) = 3.999975D0 p_orb_exp_pddgmndo(atomic_number) = 2.245040D0 betas_pddgmndo(atomic_number) = -7.054170D0 betap_pddgmndo(atomic_number) = -10.221030D0 GSS_pddgmndo(atomic_number) = 15.03643948D0 GSP_pddgmndo(atomic_number) = 13.03468242D0 GPP_pddgmndo(atomic_number) = 11.27632539D0 GP2_pddgmndo(atomic_number) = 9.85442552D0 HSP_pddgmndo(atomic_number) = 2.45586832D0 alp_pddgmndo(atomic_number) = 2.414265D0 USS_pddgmndo(atomic_number) = -100.637007D0 UPP_pddgmndo(atomic_number) = -76.015735D0 PDDGC1_mndo(atomic_number) = -0.017133D0 PDDGC2_mndo(atomic_number) = -0.016964D0 PDDGE1_mndo(atomic_number) = 2.201539D0 PDDGE2_mndo(atomic_number) = 2.255764D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 5.73157215d0 p_orb_exp_rm1(atomic_number) = 2.03147582d0 betas_rm1(atomic_number) = -1.34139841d0 betap_rm1(atomic_number) = -8.20225991d0 FN1_rm1(1,atomic_number) = 0.98689937d0 FN2_rm1(1,atomic_number) = 4.28484191d0 FN3_rm1(1,atomic_number) = 2.00019696d0 FN1_rm1(2,atomic_number) = -0.92731247d0 FN2_rm1(2,atomic_number) = 4.54004910d0 FN3_rm1(2,atomic_number) = 2.01617695d0 FN1_rm1(3,atomic_number) = 0.0d0 FN2_rm1(3,atomic_number) = 0.0d0 FN3_rm1(3,atomic_number) = 0.0d0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 2 GSS_rm1(atomic_number) = 17.11563074d0 GSP_rm1(atomic_number) = 15.62419251d0 GPP_rm1(atomic_number) = 10.73546293d0 GP2_rm1(atomic_number) = 8.86056199d0 HSP_rm1(atomic_number) = 2.23512762d0 alp_rm1(atomic_number) = 2.86710531d0 USS_rm1(atomic_number) = -113.48398183d0 UPP_rm1(atomic_number) = -76.18720023d0 !------------------- !END BROMINE !------------------- !------------------- !CADMIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 0, GSSC = 1, GPPC = 0, GSPC = 0, GP2C = 0, HSP = 0 atomic_number = 48 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 1.6793510D0 p_orb_exp_pm3(atomic_number) = 2.0664120D0 betas_pm3(atomic_number) = -8.5819440D0 betap_pm3(atomic_number) = -0.6010340D0 FN1_pm3(1,atomic_number) = 0.0d0 FN2_pm3(1,atomic_number) = 0.0d0 FN3_pm3(1,atomic_number) = 0.0d0 FN1_pm3(2,atomic_number) = 0.0d0 FN2_pm3(2,atomic_number) = 0.0d0 FN3_pm3(2,atomic_number) = 0.0d0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 0 GSS_pm3(atomic_number) = 9.2069600D0 GSP_pm3(atomic_number) = 8.2315390D0 GPP_pm3(atomic_number) = 4.9481040D0 GP2_pm3(atomic_number) = 4.6696560D0 HSP_pm3(atomic_number) = 1.6562340D0 alp_pm3(atomic_number) = 1.5253820D0 USS_pm3(atomic_number) = -15.8285840D0 UPP_pm3(atomic_number) = 8.7497950D0 !------------------- !END CADMIUM !------------------- !------------------- !INDIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 1, GSSC = 1, GPPC = 0, GSPC = 2, GP2C = 0, HSP = -1 atomic_number = 49 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.0161160D0 p_orb_exp_pm3(atomic_number) = 1.4453500D0 betas_pm3(atomic_number) = -2.9933190D0 betap_pm3(atomic_number) = -1.8289080D0 FN1_pm3(1,atomic_number) = -0.3431380D0 FN2_pm3(1,atomic_number) = 1.9940340D0 FN3_pm3(1,atomic_number) = 1.6255160D0 FN1_pm3(2,atomic_number) = -0.1095320D0 FN2_pm3(2,atomic_number) = 5.6832170D0 FN3_pm3(2,atomic_number) = 2.8670090D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 6.5549000D0 GSP_pm3(atomic_number) = 8.2298730D0 GPP_pm3(atomic_number) = 6.2992690D0 GP2_pm3(atomic_number) = 4.9842110D0 HSP_pm3(atomic_number) = 2.6314610D0 alp_pm3(atomic_number) = 1.4183850D0 USS_pm3(atomic_number) = -26.1762050D0 UPP_pm3(atomic_number) = -20.0058220D0 !------------------- !END INDIUM !------------------- !------------------- !TIN !------------------- !Notes for elec eng: IOS = 2, IOP = 2, GSSC = 1, GPPC = -0.5, GSPC = 4, GP2C = 1.5, HSP = -2 atomic_number = 50 !MNDO ! Reference: M.J.S.DEWAR,G.L.GRADY,J.J.P.STEWART, J.AM.CHEM.SOC.,106 6771 (1984) (index = 13) mndo_ref_index(atomic_number) = 13 element_supported_mndo(atomic_number) = .false. s_orb_exp_mndo(atomic_number) = 2.0803800D0 p_orb_exp_mndo(atomic_number) = 1.9371060D0 betas_mndo(atomic_number) = -3.2351470D0 betap_mndo(atomic_number) = -4.2904160D0 GSS_mndo(atomic_number) = 9.8000000D0 GSP_mndo(atomic_number) = 8.3000000D0 GPP_mndo(atomic_number) = 7.3000000D0 GP2_mndo(atomic_number) = 6.5000000D0 HSP_mndo(atomic_number) = 1.3000000D0 alp_mndo(atomic_number) = 1.8008140D0 USS_mndo(atomic_number) = -40.8518020D0 UPP_mndo(atomic_number) = -28.5602490D0 !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.3733280D0 p_orb_exp_pm3(atomic_number) = 1.6382330D0 betas_pm3(atomic_number) = -2.7858020D0 betap_pm3(atomic_number) = -2.0059990D0 FN1_pm3(1,atomic_number) =-0.1503530D0 FN2_pm3(1,atomic_number) = 6.0056940D0 FN3_pm3(1,atomic_number) = 1.7046420D0 FN1_pm3(2,atomic_number) =-0.0444170D0 FN2_pm3(2,atomic_number) = 2.2573810D0 FN3_pm3(2,atomic_number) = 2.4698690D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 10.1900330D0 GSP_pm3(atomic_number) = 7.2353270D0 GPP_pm3(atomic_number) = 5.6738100D0 GP2_pm3(atomic_number) = 5.1822140D0 HSP_pm3(atomic_number) = 1.0331570D0 alp_pm3(atomic_number) = 1.6996500D0 USS_pm3(atomic_number) = -34.5501920D0 UPP_pm3(atomic_number) = -25.8944190D0 !------------------- !END TIN !------------------- !------------------- !ANTIMONY !------------------- !Notes for elec eng: IOS = 2, IOP = 3, GSSC = 1, GPPC = -1.5, GSPC = 6, GP2C = 4.5, HSP = -3 atomic_number = 51 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 2.3430390D0 p_orb_exp_pm3(atomic_number) = 1.8999920D0 betas_pm3(atomic_number) = -14.7942170D0 betap_pm3(atomic_number) = -2.8179480D0 FN1_pm3(1,atomic_number) = 3.0020280D0 FN2_pm3(1,atomic_number) = 6.0053420D0 FN3_pm3(1,atomic_number) = 0.8530600D0 FN1_pm3(2,atomic_number) =-0.0188920D0 FN2_pm3(2,atomic_number) = 6.0114780D0 FN3_pm3(2,atomic_number) = 2.7933110D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 9.2382770D0 GSP_pm3(atomic_number) = 5.2776800D0 GPP_pm3(atomic_number) = 6.3500000D0 GP2_pm3(atomic_number) = 6.2500000D0 HSP_pm3(atomic_number) = 2.4244640D0 alp_pm3(atomic_number) = 2.0343010D0 USS_pm3(atomic_number) = -56.4321960D0 UPP_pm3(atomic_number) = -29.4349540D0 !------------------- !END ANTIMONY !------------------- !------------------- !TELLURIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 4, GSSC = 1, GPPC = -0.5, GSPC = 8, GP2C = 6.5, HSP = -4 atomic_number = 52 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 4.1654920D0 p_orb_exp_pm3(atomic_number) = 1.6475550D0 betas_pm3(atomic_number) = -2.6651460D0 betap_pm3(atomic_number) = -3.8954300D0 FN1_pm3(1,atomic_number) = 0.0333910D0 FN2_pm3(1,atomic_number) = 5.9563790D0 FN3_pm3(1,atomic_number) = 2.2775750D0 FN1_pm3(2,atomic_number) =-1.9218670D0 FN2_pm3(2,atomic_number) = 4.9732190D0 FN3_pm3(2,atomic_number) = 0.5242430D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 10.2550730D0 GSP_pm3(atomic_number) = 8.1691450D0 GPP_pm3(atomic_number) = 7.7775920D0 GP2_pm3(atomic_number) = 7.7551210D0 HSP_pm3(atomic_number) = 3.7724620D0 alp_pm3(atomic_number) = 2.4850190D0 USS_pm3(atomic_number) = -44.9380360D0 UPP_pm3(atomic_number) = -46.3140990D0 !------------------- !END TELLURIUM !------------------- !------------------- !IODINE !------------------- !Notes for elec eng: IOS = 2, IOP = 5, GSSC = 1, GPPC = 0, GSPC = 10, GP2C = 10, HSP = -5 atomic_number = 53 !MNDO ! Reference: M.J.S.DEWAR, E.F. HEALY, J.J.P. STEWART, J.COMP.CHEM., 5,358,(1984) (index = 14) mndo_ref_index(atomic_number) = 14 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.2729610D0 p_orb_exp_mndo(atomic_number) = 2.1694980D0 betas_mndo(atomic_number) = -7.4144510D0 betap_mndo(atomic_number) = -6.1967810D0 GSS_mndo(atomic_number) = 15.04044855D0 GSP_mndo(atomic_number) = 13.05655798D0 GPP_mndo(atomic_number) = 11.14778369D0 GP2_mndo(atomic_number) = 9.91409071D0 HSP_mndo(atomic_number) = 2.45638202D0 alp_mndo(atomic_number) = 2.2073200D0 USS_mndo(atomic_number) = -100.0030538D0 UPP_mndo(atomic_number) = -74.6114692D0 !AM1 ! Reference: M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). (index = 18) am1_ref_index(atomic_number) = 18 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 2.1028580D0 p_orb_exp_am1(atomic_number) = 2.1611530D0 betas_am1(atomic_number) = -8.4433270D0 betap_am1(atomic_number) = -6.3234050D0 FN1_am1(1,atomic_number) = 0.0043610D0 FN2_am1(1,atomic_number) = 2.3000000D0 FN3_am1(1,atomic_number) = 1.8000000D0 FN1_am1(2,atomic_number) = 0.0157060D0 FN2_am1(2,atomic_number) = 3.0000000D0 FN3_am1(2,atomic_number) = 2.2400000D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 2 GSS_am1(atomic_number) = 15.0404486D0 GSP_am1(atomic_number) = 13.0565580D0 GPP_am1(atomic_number) = 11.1477837D0 GP2_am1(atomic_number) = 9.9140907D0 HSP_am1(atomic_number) = 2.4563820D0 alp_am1(atomic_number) = 2.2994240D0 USS_am1(atomic_number) = -103.5896630D0 UPP_am1(atomic_number) = -74.4299970D0 !PM3 ! Reference: J. J. P. STEWART, J. COMP. CHEM.10, 209 (1989). pm3_ref_index(atomic_number) = 26 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 7.0010130D0 p_orb_exp_pm3(atomic_number) = 2.4543540D0 betas_pm3(atomic_number) = -14.4942340D0 betap_pm3(atomic_number) = -5.8947030D0 FN1_pm3(1,atomic_number) =-0.1314810D0 FN2_pm3(1,atomic_number) = 5.2064170D0 FN3_pm3(1,atomic_number) = 1.7488240D0 FN1_pm3(2,atomic_number) =-0.0368970D0 FN2_pm3(2,atomic_number) = 6.0101170D0 FN3_pm3(2,atomic_number) = 2.7103730D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 13.6319430D0 GSP_pm3(atomic_number) = 14.9904060D0 GPP_pm3(atomic_number) = 7.2883300D0 GP2_pm3(atomic_number) = 5.9664070D0 HSP_pm3(atomic_number) = 2.6300350D0 alp_pm3(atomic_number) = 1.9901850D0 USS_pm3(atomic_number) = -96.4540370D0 UPP_pm3(atomic_number) = -61.0915820D0 !PDDG/PM3 ! Reference Tubert-Brohman, Werneck, Repasky and Jorgensen, 2003, J Comp Chem, 25: 138-150 (Index 30) pddgpm3_ref_index(atomic_number) = 30 element_supported_pddgpm3(atomic_number) = .true. elec_eng_pddgpm3(atomic_number) = -291.537869D0 s_orb_exp_pddgpm3(atomic_number) = 5.062801D0 p_orb_exp_pddgpm3(atomic_number) = 2.417757D0 betas_pddgpm3(atomic_number) = -16.592621D0 betap_pddgpm3(atomic_number) = -6.599816D0 FN1_pddgpm3(1,atomic_number) = -0.136003D0 FN2_pddgpm3(1,atomic_number) = 3.852912D0 FN3_pddgpm3(1,atomic_number) = 1.697455D0 FN1_pddgpm3(2,atomic_number) = -0.037287D0 FN2_pddgpm3(2,atomic_number) = 5.229264D0 FN3_pddgpm3(2,atomic_number) = 2.768669D0 FN1_pddgpm3(3,atomic_number) = 0.0d0 FN2_pddgpm3(3,atomic_number) = 0.0d0 FN3_pddgpm3(3,atomic_number) = 0.0d0 FN1_pddgpm3(4,atomic_number) = 0.0d0 FN2_pddgpm3(4,atomic_number) = 0.0d0 FN3_pddgpm3(4,atomic_number) = 0.0d0 NUM_FN_pddgpm3(atomic_number) = 2 GSS_pddgpm3(atomic_number) = 13.6319430D0 GSP_pddgpm3(atomic_number) = 14.9904060D0 GPP_pddgpm3(atomic_number) = 7.2883300D0 GP2_pddgpm3(atomic_number) = 5.9664070D0 HSP_pddgpm3(atomic_number) = 2.6300350D0 alp_pddgpm3(atomic_number) = 1.978170D0 USS_pddgpm3(atomic_number) = -97.664174D0 UPP_pddgpm3(atomic_number) = -61.167137D0 PDDGC1_pm3(atomic_number) = 0.012901D0 PDDGC2_pm3(atomic_number) = -0.012825D0 PDDGE1_pm3(atomic_number) = 1.994299D0 PDDGE2_pm3(atomic_number) = 2.263417D0 !PDDG/MNDO ! Reference Tubert-Brohman, Werneck, Repasky and Jorgensen, 2003, J Comp Chem, 25: 138-150 (Index 30) pddgpm3_ref_index(atomic_number) = 30 element_supported_pddgmndo(atomic_number) = .true. elec_eng_pddgmndo(atomic_number) = -356.076398D0 s_orb_exp_pddgmndo(atomic_number) = 2.718404D0 p_orb_exp_pddgmndo(atomic_number) = 2.461813D0 betas_pddgmndo(atomic_number) = -6.698375D0 betap_pddgmndo(atomic_number) = -5.693814D0 GSS_pddgmndo(atomic_number) = 15.04044855D0 GSP_pddgmndo(atomic_number) = 13.05655798D0 GPP_pddgmndo(atomic_number) = 11.14778369D0 GP2_pddgmndo(atomic_number) = 9.91409071D0 HSP_pddgmndo(atomic_number) = 2.45638202D0 alp_pddgmndo(atomic_number) = 2.242446D0 USS_pddgmndo(atomic_number) = -106.588422D0 UPP_pddgmndo(atomic_number) = -75.282605D0 PDDGC1_mndo(atomic_number) = 0.009616D0 PDDGC2_mndo(atomic_number) = -0.007505D0 PDDGE1_mndo(atomic_number) = 2.572332D0 PDDGE2_mndo(atomic_number) = 2.936456D0 !RM1 ! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006) rm1_ref_index(atomic_number) = 33 element_supported_rm1(atomic_number) = .true. s_orb_exp_rm1(atomic_number) = 2.53003753d0 p_orb_exp_rm1(atomic_number) = 2.31738678d0 betas_rm1(atomic_number) = -4.19316149d0 betap_rm1(atomic_number) = -4.40038412d0 FN1_rm1(1,atomic_number) = -0.08147724d0 FN2_rm1(1,atomic_number) = 1.56065072d0 FN3_rm1(1,atomic_number) = 2.00002063d0 FN1_rm1(2,atomic_number) = 0.05913991d0 FN2_rm1(2,atomic_number) = 5.76111270d0 FN3_rm1(2,atomic_number) = 2.20488800d0 FN1_rm1(3,atomic_number) = 0.0d0 FN2_rm1(3,atomic_number) = 0.0d0 FN3_rm1(3,atomic_number) = 0.0d0 FN1_rm1(4,atomic_number) = 0.0d0 FN2_rm1(4,atomic_number) = 0.0d0 FN3_rm1(4,atomic_number) = 0.0d0 NUM_FN_rm1(atomic_number) = 2 GSS_rm1(atomic_number) = 19.99974131d0 GSP_rm1(atomic_number) = 7.68957672d0 GPP_rm1(atomic_number) = 7.30488343d0 GP2_rm1(atomic_number) = 6.85424614d0 HSP_rm1(atomic_number) = 1.41602940d0 alp_rm1(atomic_number) = 2.14157092d0 USS_rm1(atomic_number) = -74.89997837d0 UPP_rm1(atomic_number) = -51.41023805d0 !------------------- !END IODINE !------------------- !------------------- !MERCURY !------------------- !Notes for elec eng: IOS = 2, IOP = 0, GSSC = 1, GPPC = 0, GSPC = 0, GP2C = 0, HSP = 0 atomic_number = 80 !MNDO ! Reference: M.J.S.DEWAR, ET. AL. ORGANOMETALLICS 4, 1964, (1985) (index = 15) mndo_ref_index(atomic_number) = 15 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.2181840D0 p_orb_exp_mndo(atomic_number) = 2.0650380D0 betas_mndo(atomic_number) = -0.4045250D0 betap_mndo(atomic_number) = -6.2066830D0 GSS_mndo(atomic_number) = 10.8000000D0 GSP_mndo(atomic_number) = 9.3000000D0 GPP_mndo(atomic_number) = 14.3000000D0 GP2_mndo(atomic_number) = 13.5000000D0 HSP_mndo(atomic_number) = 1.3000000D0 alp_mndo(atomic_number) = 1.3356410D0 USS_mndo(atomic_number) = -19.8095740D0 UPP_mndo(atomic_number) = -13.1025300D0 !AM1 ! Reference: M.J.S.Dewar and C.Jie, Organometallics 8, 1547, (1989) am1_ref_index(atomic_number) = 25 element_supported_am1(atomic_number) = .true. s_orb_exp_am1(atomic_number) = 2.0364130D0 p_orb_exp_am1(atomic_number) = 1.9557660D0 betas_am1(atomic_number) = -0.9086570D0 betap_am1(atomic_number) = -4.9093840D0 FN1_am1(1,atomic_number) = 0.0000000D0 FN2_am1(1,atomic_number) = 0.0000000D0 FN3_am1(1,atomic_number) = 0.0000000D0 FN1_am1(2,atomic_number) = 0.0000000D0 FN2_am1(2,atomic_number) = 0.0000000D0 FN3_am1(2,atomic_number) = 0.0000000D0 FN1_am1(3,atomic_number) = 0.0000000D0 FN2_am1(3,atomic_number) = 0.0000000D0 FN3_am1(3,atomic_number) = 0.0000000D0 FN1_am1(4,atomic_number) = 0.0000000D0 FN2_am1(4,atomic_number) = 0.0000000D0 FN3_am1(4,atomic_number) = 0.0000000D0 NUM_FN_am1(atomic_number) = 0 GSS_am1(atomic_number) = 10.8000000D0 GSP_am1(atomic_number) = 9.3000000D0 GPP_am1(atomic_number) = 14.3000000D0 GP2_am1(atomic_number) = 13.5000000D0 HSP_am1(atomic_number) = 1.3000000D0 alp_am1(atomic_number) = 1.4847340D0 USS_am1(atomic_number) = -19.9415780D0 UPP_am1(atomic_number) = -11.1108700D0 !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 1.4768850D0 p_orb_exp_pm3(atomic_number) = 2.4799510D0 betas_pm3(atomic_number) = -3.1013650D0 betap_pm3(atomic_number) = -3.4640310D0 FN1_pm3(1,atomic_number) = 1.0827200D0 FN2_pm3(1,atomic_number) = 6.4965980D0 FN3_pm3(1,atomic_number) = 1.1951460D0 FN1_pm3(2,atomic_number) =-0.0965530D0 FN2_pm3(2,atomic_number) = 3.9262810D0 FN3_pm3(2,atomic_number) = 2.6271600D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 6.6247200D0 GSP_pm3(atomic_number) = 10.6392970D0 GPP_pm3(atomic_number) = 14.7092830D0 GP2_pm3(atomic_number) = 16.0007400D0 HSP_pm3(atomic_number) = 2.0363110D0 alp_pm3(atomic_number) = 1.5293770D0 USS_pm3(atomic_number) = -17.7622290D0 UPP_pm3(atomic_number) = -18.3307510D0 !------------------- !END MERCURY !------------------- !------------------- !THALLIUM !------------------- !Notes for elec eng: IOS = 2, IOP = 1, GSSC = 1, GPPC = 0, GSPC = 2, GP2C = 0, HSP = -1 atomic_number = 81 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 6.8679210D0 p_orb_exp_pm3(atomic_number) = 1.9694450D0 betas_pm3(atomic_number) = -1.0844950D0 betap_pm3(atomic_number) = -7.9467990D0 FN1_pm3(1,atomic_number) =-1.3613990D0 FN2_pm3(1,atomic_number) = 3.5572260D0 FN3_pm3(1,atomic_number) = 1.0928020D0 FN1_pm3(2,atomic_number) =-0.0454010D0 FN2_pm3(2,atomic_number) = 2.3069950D0 FN3_pm3(2,atomic_number) = 2.9650290D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 10.4604120D0 GSP_pm3(atomic_number) = 11.2238830D0 GPP_pm3(atomic_number) = 4.9927850D0 GP2_pm3(atomic_number) = 8.9627270D0 HSP_pm3(atomic_number) = 2.5304060D0 alp_pm3(atomic_number) = 1.3409510D0 USS_pm3(atomic_number) = -30.0531700D0 UPP_pm3(atomic_number) = -26.9206370D0 !------------------- !END THALLIUM !------------------- !------------------- !LEAD !------------------- !Notes for elec eng: IOS = 2, IOP = 2, GSSC = 1, GPPC = -0.5, GSPC = 4, GP2C = 1.5, HSP = -2 atomic_number = 82 !MNDO ! Reference: M.J.S.DEWAR, ET.AL ORGANOMETALLICS 4 1973-1980 (1985) (index = 16) mndo_ref_index(atomic_number) = 16 element_supported_mndo(atomic_number) = .true. s_orb_exp_mndo(atomic_number) = 2.4982860D0 p_orb_exp_mndo(atomic_number) = 2.0820710D0 betas_mndo(atomic_number) = -8.0423870D0 betap_mndo(atomic_number) = -3.0000000D0 GSS_mndo(atomic_number) = 9.8000000D0 GSP_mndo(atomic_number) = 8.3000000D0 GPP_mndo(atomic_number) = 7.3000000D0 GP2_mndo(atomic_number) = 6.5000000D0 HSP_mndo(atomic_number) = 1.3000000D0 alp_mndo(atomic_number) = 1.7283330D0 USS_mndo(atomic_number) = -47.3196920D0 UPP_mndo(atomic_number) = -28.8475600D0 !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 3.1412890D0 p_orb_exp_pm3(atomic_number) = 1.8924180D0 betas_pm3(atomic_number) = -6.1260240D0 betap_pm3(atomic_number) = -1.3954300D0 FN1_pm3(1,atomic_number) =-0.1225760D0 FN2_pm3(1,atomic_number) = 6.0030620D0 FN3_pm3(1,atomic_number) = 1.9015970D0 FN1_pm3(2,atomic_number) =-0.0566480D0 FN2_pm3(2,atomic_number) = 4.7437050D0 FN3_pm3(2,atomic_number) = 2.8618790D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 7.0119920D0 GSP_pm3(atomic_number) = 6.7937820D0 GPP_pm3(atomic_number) = 5.1837800D0 GP2_pm3(atomic_number) = 5.0456510D0 HSP_pm3(atomic_number) = 1.5663020D0 alp_pm3(atomic_number) = 1.6200450D0 USS_pm3(atomic_number) = -30.3227560D0 UPP_pm3(atomic_number) = -24.4258340D0 !------------------- !END LEAD !------------------- !------------------- !BISMUTH !------------------- !Notes for elec eng: IOS = 2, IOP = 3, GSSC = 1, GPPC = -1.5, GSPC = 6, GP2C = 4.5, HSP = -3 atomic_number = 83 !MNDO ! Reference: None element_supported_mndo(atomic_number) = .false. !AM1 ! Reference: None element_supported_am1(atomic_number) = .false. !PM3 ! Reference: J.J.P.STEWART, JCC, 3, 320 (1991) (Index 27) pm3_ref_index(atomic_number) = 27 element_supported_pm3(atomic_number) = .true. s_orb_exp_pm3(atomic_number) = 4.9164510D0 p_orb_exp_pm3(atomic_number) = 1.9349350D0 betas_pm3(atomic_number) = -5.6072830D0 betap_pm3(atomic_number) = -5.8001520D0 FN1_pm3(1,atomic_number) = 2.5816930D0 FN2_pm3(1,atomic_number) = 5.0940220D0 FN3_pm3(1,atomic_number) = 0.4997870D0 FN1_pm3(2,atomic_number) = 0.0603200D0 FN2_pm3(2,atomic_number) = 6.0015380D0 FN3_pm3(2,atomic_number) = 2.4279700D0 FN1_pm3(3,atomic_number) = 0.0d0 FN2_pm3(3,atomic_number) = 0.0d0 FN3_pm3(3,atomic_number) = 0.0d0 FN1_pm3(4,atomic_number) = 0.0d0 FN2_pm3(4,atomic_number) = 0.0d0 FN3_pm3(4,atomic_number) = 0.0d0 NUM_FN_pm3(atomic_number) = 2 GSS_pm3(atomic_number) = 4.9894800D0 GSP_pm3(atomic_number) = 6.1033080D0 GPP_pm3(atomic_number) = 8.6960070D0 GP2_pm3(atomic_number) = 8.3354470D0 HSP_pm3(atomic_number) = 0.5991220D0 alp_pm3(atomic_number) = 1.8574310D0 USS_pm3(atomic_number) = -33.4959380D0 UPP_pm3(atomic_number) = -35.5210260D0 !------------------- !END BISMUTH !------------------- !----------------------------------------------------------- !END OF SECTION 2 - MNDO, AM1, RM1, PM3 and PDDG PARAMS BY ELEMENT !-----------------------------------------------------------