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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...
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?
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.
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 ...
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 :)