Mulliken charges in Gaussian Opt output not parsed

Post Reply
jwk
Posts: 11
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Mulliken charges in Gaussian Opt output not parsed

Post 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 ?

jwk
Posts: 11
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: Mulliken charges in Gaussian Opt output not parsed

Post by jwk »

That is, job 705554.

schmidt
Posts: 27
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: Mulliken charges in Gaussian Opt output not parsed

Post 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!

jwk
Posts: 11
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: Mulliken charges in Gaussian Opt output not parsed

Post by jwk »

Would that update be applicable to both v. 19 and v. 20?

jwk
Posts: 11
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: Mulliken charges in Gaussian Opt output not parsed

Post 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.

Post Reply