PC GAMESS/Firefly-related discussion club

Patrick
ps14@soton.ac.uk

I would like to generate RESP charges for some small molecules using
PCGAMESS as the generator of the ESP points that are the input to the RESP
program. I've found instructions for doing this with GAMESS in the distribution
of AMBER9. I've got the latest version of PCGAMESS and I've assumed that it supports
this capability. Here are the relevant instructions for setting up the GAMESS input
that I  used:
****************************************************************************
*******
1) Generate an appropiate GAMESS *.dat file which includes both the esp
points  and the atomic coordinates. The GAMESS input file which does
this is shown here:

 $CONTRL SCFTYP=RHF EXETYP=RUN RUNTYP=OPTIMIZE COORD=UNIQUE $END
 $CONTRL MOLPLT=.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 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
eg180.pdb
C1
 C01         6.0  -0.6388649947   0.4052483921   0.0000000000
...
...
 H10         1.0   2.5277794177   0.0322897353   0.0000000000
 $END

The runs completed successfully but did not produce the set of expected esp charges. Has anyone experienced similar issues? Is someone out there that has actually generated RESP charges using PCGAMESS to get esp points?

I am grateful for any hint regarding this issue.

Patrick