Partial charges

Post Reply
mosera
Posts: 8
Joined: Tue Aug 03, 2021 11:12 pm
Full Name: Adam Moser
Organization: Loras College

Partial charges

Post by mosera »

It seems like partial atomic charges are not shown in output of geometry optimization or molecular orbitals. I’d like that output to be shown. I remember back in v14 there was a little bit of code I could add to get that functionality. Any help here before I start mucking about :)

schmidt
Posts: 41
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: Partial charges

Post by schmidt »

Can you clarify what engine you are talking about? Is this when running a Gaussian job, or some other engine?

mosera
Posts: 8
Joined: Tue Aug 03, 2021 11:12 pm
Full Name: Adam Moser
Organization: Loras College

Re: Partial charges

Post by mosera »

G16.

mosera
Posts: 8
Joined: Tue Aug 03, 2021 11:12 pm
Full Name: Adam Moser
Organization: Loras College

Re: Partial charges

Post by mosera »

Now that you said that I went back and looked at a bunch of output since I upgraded from g09 to g16. In the g09 output, I do see partial charges in energy, geom opt, and molecular orbital calculations. Once it went to g16, it disappears. I don't have two identical molecules molecules using both g09 and g16, but in the raw output I don't see anything different that might stop the pattern matching.

mosera
Posts: 8
Joined: Tue Aug 03, 2021 11:12 pm
Full Name: Adam Moser
Organization: Loras College

Re: Partial charges

Post by mosera »

schmidt - Ya, now I'm definitely confused. I can't see anything in parse_gaussian.cgi or view_job.cgi that would be stopping it from getting pulled from the output or posted.

polik
Posts: 16
Joined: Fri May 29, 2020 6:20 pm
Full Name: Will Polik
Organization: WebMO LLC

Re: Partial charges

Post by polik »

The issue of parsing partial charges calculated by Gaussian 16 has been resolved in:
viewtopic.php?p=291#p291

Post Reply