Search found 8 matches

by mosera
Mon Aug 23, 2021 7:48 pm
Forum: WebMO 20
Topic: Partial atomic charges g16
Replies: 9
Views: 6860

Re: Partial atomic charges g16

John, Thanks for the reply. It isn't that I can't find it in the raw output; it is that WebMO is either not parsing the gaussian output to find them or it is parsing properly, but not realizing it should put it in the "Calculated Quantities" block below the molecule. It used to do this and does it w...
by mosera
Tue Aug 17, 2021 2:22 pm
Forum: WebMO 20
Topic: Partial atomic charges g16
Replies: 9
Views: 6860

Re: Partial atomic charges g16

Any thoughts or things I can try? I'm a bit stuck and we have assignments they use the partial charge for.
by mosera
Thu Aug 12, 2021 2:56 am
Forum: WebMO 20
Topic: Partial atomic charges g16
Replies: 9
Views: 6860

Re: Partial atomic charges g16

G16 c.01. WebMO 20.0.012p

Output of HF geom attached and screenshot of output
by mosera
Mon Aug 09, 2021 1:59 pm
Forum: WebMO 20
Topic: Partial atomic charges g16
Replies: 9
Views: 6860

Partial atomic charges g16

Moving the topic over here from the features forum. Looks like partial atomic charges aren’t being shown in WebMO output when using g16. Tried a few different molecules with a few different calculation types. Any thoughts or confirmations?
by mosera
Thu Aug 05, 2021 6:31 pm
Forum: Feature Requests
Topic: Partial charges
Replies: 5
Views: 6938

Re: Partial charges

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.
by mosera
Thu Aug 05, 2021 1:28 am
Forum: Feature Requests
Topic: Partial charges
Replies: 5
Views: 6938

Re: Partial charges

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 ...
by mosera
Wed Aug 04, 2021 2:47 pm
Forum: Feature Requests
Topic: Partial charges
Replies: 5
Views: 6938

Re: Partial charges

G16.
by mosera
Tue Aug 03, 2021 11:18 pm
Forum: Feature Requests
Topic: Partial charges
Replies: 5
Views: 6938

Partial charges

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 :)