---------- Forwarded message ----------
Date: Thu, 5 Jul 2001 13:06:40 -0300 (BRT)
From: Jones de Andrade <johannes_at_dalton.iq.ufrgs.br>
To: amber-request_at_cgl.ucsf.edu
Subject: gamess X resp : Conclusions.
Hello all!
Well, this is just an mail message with the conclusions on "how to
take the esp grid points from the gamess program?". Just sending, so
maybe it'll can help someother people in the future. Thank you all for the
help, specially for Dr. M. Froeyen.
Well, here we go: the recipe to make it works was gived by Dr.
Froeyen, and those are the input files that I've used for the CCl4
molecule. In order to obtain the optimized structure of CCl4, it was:
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=CART $END
$CONTRL MOLPLT=.TRUE. UNITS=ANGS EXETYP=RUN ICHARG=0 $END
$SYSTEM MEMORY=900000 $END
$SCF DIRSCF=.TRUE. $END
$STATPT NSTEP=1000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$ELPOT IEPOT=0 $END
$GUESS GUESS=HUCKEL $END
$DATA
Optimization of CCl4. Inputs From Dr. M. Foeyen
C1
C 6.0 -0.0000001633 0.0000002446 0.0000000000
CL 17.0 1.3308574116 -1.1614977873 0.0000000000
CL 17.0 -1.5386915189 -0.8675759611 0.0000000000
CL 17.0 0.1039169768 1.0145368762 1.4422811136
CL 17.0 0.1039169768 1.0145368762 -1.4422811136
$END
Then, in the single-step run for energy (in order to get the ESP
Grid Points), we used this input:
$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=CART $END
$CONTRL MOLPLT=.TRUE. UNITS=ANGS EXETYP=RUN ICHARG=0 $END
$SYSTEM MEMORY=800000 $END
$SCF DIRSCF=.TRUE. $END
$STATPT NSTEP=100 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$ELPOT IEPOT=1 WHERE=PDC OUTPUT=PUNCH $END
$PDC PTSEL=CONNOLLY CONSTR=NONE $END
$GUESS GUESS=HUCKEL $END
$DATA
ESP Grid Generation for the Methyl Tetrachloride
C1
C 6.0 -.0000001288 .0000000000 -.0000002167
CL 17.0 1.4007813146 .0000000000 1.0761368148
CL 17.0 -1.4815204610 .0000000000 .9619545980
CL 17.0 .0403695953 1.4422811136 -1.0190456692
CL 17.0 .0403695953 -1.4422811136 -1.0190456692
$END
Maybe it can help someone. Again, really thank you all for the
help.
Sincerally yours,
Jones
***********************************************************
* Jones de Andrade *
***********************************************************
* Theoretical Chemistry Group * Grupo de Quimica Teorica *
*
http://www.iq.ufrgs.br/theochem.html *
* Institute of Chemistry * Instituto de Quimica *
*
http://www.iq.ufrgs.br/ *
* Universidade Federal do Rio Grande do Sul *
*
http://www.ufrgs.br/ *
* Brasil *
***********************************************************
* E-mail:johannes_at_iq.ufrgs.br *
* ICQ UIN: 17929775 *
***********************************************************
* "We turn molecules into numbers, *
* and numbers into molecules..." *
***********************************************************
Received on Thu Jul 05 2001 - 10:17:50 PDT
