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Mulliken charges in Gaussian Opt output not parsed
Posted: Thu Sep 24, 2020 8:10 am
by jwk
Opt jobs in G09 rev D.01 and G16 rev. B. 01 and C.01 include identically formatted "Population analysis using the SCF Density" tables near the end of the log file. WebMO 19 parses this section of G09 output "correctly", displaying a Partial Charge table under Calculated Quantities. However, with G16 opt output, WebMO 19 does not show a Partial Charges table. WebMO 20/G16 B.0 (on the WebMO Demo site) also does not display a Partial Charges table. See job 7055554.
Summary: Partial Charges Table Displayed?
G09 D.01 G16 B.01 G16 C.01
WebMO 19.0.009e Y ? N
WebMO 20 ? N ?
Re: Mulliken charges in Gaussian Opt output not parsed
Posted: Thu Sep 24, 2020 8:14 am
by jwk
That is, job 705554.
Re: Mulliken charges in Gaussian Opt output not parsed
Posted: Thu Sep 24, 2020 1:38 pm
by schmidt
This was due to a strange (and subtle) inconsistency in the formatting of the Gaussian output. It will be resolved in the next minor release. Thank you for pointing it out!
Re: Mulliken charges in Gaussian Opt output not parsed
Posted: Thu Sep 24, 2020 7:46 pm
by jwk
Would that update be applicable to both v. 19 and v. 20?
Re: Mulliken charges in Gaussian Opt output not parsed
Posted: Thu Sep 24, 2020 9:48 pm
by jwk
I am reverting to G09 with our WebMO 19 system. Without a bug fix in hand, this appears to be the easiest way to get back to displaying the Mulliken charge table, other than installing another QM package.
Re: Mulliken charges in Gaussian Opt output not parsed
Posted: Thu Sep 02, 2021 9:20 pm
by jwk
Per suggestion by Polik 9-2-2021 in the WebMO 20 section, edit parse_gaussian.cgi line 770, to change "density" to "[Dd]ensity" (no quotes).