Two Orca 4.2.1 Bugs

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evictor
Posts: 1
Joined: Tue Nov 24, 2020 7:29 pm
Full Name: Eric Victor
Organization: Brown University
Subdiscipline: Inorganic Chemistry

Two Orca 4.2.1 Bugs

Post by evictor »

Hi,

There are two bugs related to the latest version of Orca that I came across.

1) COSMO was removed from Orca 4.0 so the current input file generation template is outdated. Orca uses the keyword !CPCMC(solvent) as a solvation model that still uses the COSMO epsilon function or !CPCM(solvent) can just be used as well.

2) Imaginary vibrations don't appear on the results page and can't be visualized within WebMO (they are still present in the output file). I think that the Orca team slightly revised the layout of the output vibrations when going to 4.0 since standard Avogadro has the same issue. The Orca team has an Orca enhanced version of Avogadro available through their forums so they probably know what needs to be changed to show and animate the negative vibrations as well.

Thanks!

schmidt
Posts: 34
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: Two Orca 4.2.1 Bugs

Post by schmidt »

I'll look into both of these, both of which sound like quick bugfixes. They will be in the next minor/bugfix release.

loening
Posts: 4
Joined: Fri Aug 07, 2020 1:27 am
Full Name: Nikolaus Loening
Organization: Lewis & Clark College
Subdiscipline: Chemistry

Re: Two Orca 4.2.1 Bugs

Post by loening »

I came across the same problem with solvation in ORCA. I found that I could fix it by replacing "COSMO" by "CPCM" in the following files:

cgi-bin/webmo/parse_orca.cgi
cgi-bin/webmo/parse_pqs.cgi
webmo/edit_templates_admin.html
webmo/edit_templates.html
webmo/help/TemplateManager.html
webmo/orca.html
webmo/pqs.html

Hopefully this will find its way into the next release.

Take care,

Niko Loening

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