Hi,
I am trying out the DFTB3 implementation in Amber17, but I am getting
slightly different results to other program (gamess, dftb+).
I compared and checked that the same SKF files,Hubbard parameters and gamma
were used as to my best understanding.
Now I am somewhat at a loss what to do or compare.
Results and sqm input below.
Regards,
Holger
SQM
QMMM SCC-DFTB: Electronic Energy (eV) = -967.938823403972
QMMM SCC-DFTB: Repulsive Energy (eV) = 23.565594545246
QMMM SCC-DFTB: Total Energy (eV) = -944.373228858726
elec_eng, 0.5d0*ecoul
ecoul3/3.0d0
-34.271116867401808 2.1395360812992288 -0.83774506852405917
dftb+
Energy H0: -35.6410059569 H -969.8411 eV
Energy SCC: 0.0738840945 H 2.0105 eV
Total Electronic energy: -35.5729053972 H -967.9880 eV
Repulsive energy: 0.8660628574 H 23.5668 eV
Total energy: -34.7068425398 H -944.4212 eV
Total Mermin free energy: -34.7068425398 H -944.4212 eV
&qmmm
qm_theory = 'dftb3',
qmcharge = 0 ! SCF settings
errconv = 1.d-08, ! au
itrmax = 100,
maxcyc = 0,
diag_routine=7,
verbosity = 4,
peptide_corr=0,
pseudo_diag=0,
/
6 C 0.793923948279 1.767537921629 -1.009526721395
6 C -0.601466241094 1.452649546209 -1.113032284455
6 C -0.974582046518 0.125867455825 -1.287355016989
7 N -0.192356067440 -0.973962697801 -1.362955046049
6 C 1.083379720919 -0.697382359843 -1.274737311320
7 N 1.567756775427 0.566040136872 -1.110798679645
7 N -2.340058065872 0.145104683799 -1.349539363584
6 C -2.729636256337 1.465846019415 -1.212296543365
7 N -1.713949343099 2.268482791052 -1.069915841259
1 H -2.930242319577 -0.658788631157 -1.472158119517
7 N 1.987651584661 -1.709830899869 -1.340424626758
8 O 1.364775435305 2.824518960756 -0.858273773236
8 O 0.326590470167 0.194900485954 1.835882664975
6 C -0.992372941996 -0.273966773424 2.009401236743
6 C 1.293032391832 -0.726551109157 2.280929663874
1 H -1.161044131630 -1.197801939657 1.444558568146
1 H 1.228480281711 -1.672129764066 1.728581894876
1 H -3.766513493786 1.755762535149 -1.227128047128
1 H 1.639966410620 -2.640638634304 -1.469658573468
1 H 2.270588550956 -0.279947393999 2.110899393648
1 H 1.182230537027 -0.940302947509 3.350905959243
1 H -1.211305759517 -0.461739627191 3.067049032254
1 H -1.659495853236 0.499475957249 1.637689397767
1 H 2.973673813009 -1.558337236549 -1.265267252028
1 H 2.560972600189 0.725193520616 -1.042830611331
--
Dr. Holger Kruse
Structure and Dynamics of Nucleic Acids
Institute of Biophysics, ASCR
http://www.researcherid.com/rid/D-3615-2009
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Nov 16 2017 - 04:30:02 PST
