Dear Amir Sadeghi,
You could read the paper corresponding to the RED (perl) program:
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2918240/
You will find pieces of information related to RESP charge derivation
and keywords related to Gaussian.
You coud use RED Server Dev.
http://q4md-forcefieldtools.org/REDServer-Development to interface
PyRED:
inputs for RESP/GAusian/GAMESS/Firefly are automaticaly generated...
You could modify the Gaussian IOPs:
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/System.config
!! Surface options when using the Connolly surface algo. in MEP computation
!! Limited to the use of the Gaussian program by now
!! Default i.e. 4 surfaces (1.4, 1.8, 2.0 and 2.2 Ang.) with
!! a density of 0.28 pt per square au
!! IOp(6/33=2,6/41=4,6/42=1)
!! IOp(6/33=2,6/41=4,6/42=6)
!! IOp(6/33=2,6/41=4,6/42=12)
!! IOp(6/33=2,6/41=4,6/42=18)
!! IOp(6/33=2,6/41=6,6/42=1)
!! IOp(6/33=2,6/41=6,6/42=6)
!! IOp(6/33=2,6/41=6,6/42=12)
!! IOp(6/33=2,6/41=6,6/42=18)
!! IOp(6/33=2,6/41=8,6/42=1)
!! IOp(6/33=2,6/41=8,6/42=6)
!! IOp(6/33=2,6/41=8,6/42=12)
!! IOp(6/33=2,6/41=8,6/42=18)
!! IOp(6/33=2,6/41=10,6/42=1)
!! IOp(6/33=2,6/41=10,6/42=6)
!! IOp(6/33=2,6/41=10,6/42=12)
!! IOp(6/33=2,6/41=10,6/42=17) #
http://www.teokem.lu.se/~ulf/Methods/resp.html
!! IOp(6/33=2,6/41=10,6/42=18)
!! Do you need another option?
!! contact us: contact_at_q4md-forcefieldtools.org
# SURFMK_MEPCALC = Default
I would use default IOP in a first approach, and modify the density of
MEP points/surfaces only if you know what you do.
regards, Francois
> I have a question about the method of RESP charge calculation.
> What is the exact option in the quantum calculation by means of Gaussian.
> I use the following command in the Gaussian job file:
> # sp HF/6-31g* scf=tight test pop=mk iop(6/33=2) iop (6/ 42=6)
>
> What is the right choice of the iop options in this command. Is
> this one suffice?
> I have searched the references and the articles regarding RESP
> charges calculations, butunfortunately i could not find any
> reasonable recommendation about the iop options in theGaussian
> calculations. In fact almost all of the articles using RESP charges
> ignore the reporting of these options in the manuscript. Why they
> did not report the exact iop options? Does it mean that it is not
> significantly affect the calculated charges?
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Wed Jun 22 2016 - 23:30:02 PDT
