Here is what I am using to get RESP charges not using RED:
1. Geometry opimization:
# HF/6-31G* opt scf=tight test
or, if the molecule is too big for ab initio:
# PM3 opt(maxcycle=200) scf=tight
2. ESP calculation
# HF/6-31G* pop=mk iop(6/33=2) iop(6/42=6) geom=check
Best regards,
Oliver
_______________________________________________________________
Oliver Hucke, Dr.
Health Sciences Building - K418C
University of Washington 1959 NE Pacific St.
Dept. of Biochemistry phone: (206) 685 7046
Box 357742 fax : (206) 685 7002
Seattle, WA 98195-7742 email: ohucke.u.washington.edu
_______________________________________________________________
Paramasivam Manikandan wrote:
> Hi
> I would very much appreciate if you could inform about the preparation
> of input for running RESP. I am using AMBER 6.0 and for calculating
> molecular electrostatic potential I am using Gaussian 98. Kindly give
> me an appropriate key word to be used in g98 (IOP…)
>
> with kind regards
> Manikandan P
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Received on Tue Jun 14 2005 - 17:53:01 PDT
