AMBER Archive (2007)

Subject: Re: AMBER: antechamber: read in charges

From: Junmei Wang (junmwang_at_yahoo.com)
Date: Tue Nov 27 2007 - 11:50:11 CST

You didn't include keyword to print out ESP. Try to add "iop(6/33=2) iop(6/42=6)" to your gaussian keyword line.

Best

Junmei

----- Original Message ----
From: "fatima.chami_at_durham.ac.uk" <fatima.chami_at_durham.ac.uk>
To: amber_at_scripps.edu
Sent: Tuesday, November 27, 2007 9:40:13 AM
Subject: AMBER: antechamber: read in charges

 Dear Amber users,

I tried to use antechamber to extract ESP information from a Gaussian (03)
output file but it did not work. the charge file "input.crg" was zeroed

 $AMBERHOME/exe/antechamber -i input.gout -fi gout -o input.ac -fo ac -c esp
 $AMBERHOME/exe/antechamber -i input.ac -fi ac -c wc -cf input.crg

the gaussian calculation use ESP fitting to get partial charges and route
selection :
#p b3lyp/6-311g** opt Pop=(CHelpG) SCF=Tight

does the gaussian output file have to be a single point calculation cause mine
is an optimization plus charge fitting

any help!

best wishes
fatima
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