<![CDATA[Multiwfn forum / RESP Charge Fitting]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1592 The most recent posts in RESP Charge Fitting. Mon, 27 Jan 2025 17:23:45 +0000 FluxBB <![CDATA[Re: RESP Charge Fitting]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4839#p4839

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.

 dummy@example.com (sobereva) Mon, 27 Jan 2025 17:23:45 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4839#p4839 <![CDATA[RESP Charge Fitting]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4838#p4838

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 !

 dummy@example.com (krsiwa) Mon, 27 Jan 2025 13:14:32 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4838#p4838
Baidu
map