AMBER Archive (2003)

Subject: Re: AMBER: RESP charges

From: Joey Harriman (s808o_at_unb.ca)
Date: Wed Dec 10 2003 - 12:05:44 CST


Hi,

I'm not sure if this helps of not, but I've always been under the impression that a
geometry optimization in the gaussian calculation is beneficial to calculating RESP
charges. I use the following gaussian input to calculate RESP charges which has given
me no trouble:

# HF/6-31G* pop=mk scf=tight iop(6/33=2) iop(6/42=6) opt test

When doing the antechamber conversion I use the following input:

> antechamber -i name.out -fi gout -o name.mol2 -fo mol2 -nc -2 -c resp

Hope this helps....

-Joey

----------------------------------
Joey Harriman
MSc Computational Chemistry
University of New Brunswick
Room 228
Toole Hall
s808o_at_unb.ca
476-6543
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