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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Nov 28 2007 - 06:07:36 PST
