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
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Joey Harriman
MSc Computational Chemistry
University of New Brunswick
Room 228
Toole Hall
s808o.unb.ca
476-6543
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Received on Wed Jan 14 2004 - 15:53:07 PST
