Dear Amber Users,
I am trying to calculate partial charges on a molecule. I am using " #Opt HF/6-31G* SCF=Tight Pop=MK IOp(6/33=2) " theory in gaussian.
I am trying to calculate partial charges on the molecule using Antechamber(antechamber -i gaussian.out -fi gout -o gaussian.mol2 -fo mol2 -c resp) with RESP charge method. When I used ESP charge method in
Antechamber(antechamber -i gaussian.out -fi gout -o gaussian.mol2 -fo mol2 -c esp), I am getting the huge difference in the partial charges. Which method should I follow in calculation of partial charges(esp or resp) ?
Regards,
Hemant
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Received on Sat Jan 08 2022 - 18:00:02 PST
