Hi Amber users
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?
Best RegardsAmir Sadeghi
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Received on Wed Jun 22 2016 - 12:00:02 PDT
