Multiwfn forum

krsiwa

Member

Registered: 2025-01-27

Posts: 2

RESP Charge Fitting

Hello,
While doing RESP charge fitting with constraint (option 6), some of the atoms have different charge than the given charge. Can anyone suggest how to work around this problem. I am using molden input file (converted from Orca gbw) as input.
Thank you !

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: RESP Charge Fitting

Please describe how do you set the constraint(s), please show me all commands you inputted after entering the RESP fitting module. If you can provide your input file via netdisk, it is better.