Search found 4 matches

by loening
Sat Dec 05, 2020 8:03 pm
Forum: WebMO 20
Topic: Two Orca 4.2.1 Bugs
Replies: 2
Views: 801

Re: Two Orca 4.2.1 Bugs

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...
by loening
Thu Nov 05, 2020 4:14 am
Forum: Feature Requests
Topic: Isotopes
Replies: 2
Views: 834

Isotopes

Is there a way to change isotopes in WebMO? In particular, it would be great if it was possible to use deuterium atoms instead of hydrogens, as that makes a substantial difference in the calculation of vibrational frequencies and kinetic isotope effects. I imagine this could be added as an adjustabl...
by loening
Fri Aug 07, 2020 2:10 am
Forum: WebMO 20
Topic: GAMESS memory problems
Replies: 1
Views: 748

GAMESS memory problems

Not really a major bug, but it would help if the default for the amount of memory for GAMESS calculations was somewhat changed. By default, the amount of memory (specified in the advanced tab) for a job is blank, in which case the calculation defaults to a value of "1" which reserves 1 megaword of m...
by loening
Fri Aug 07, 2020 1:52 am
Forum: WebMO 20
Topic: Bugs with running coordinate scans
Replies: 1
Views: 1099

Bugs with running coordinate scans

So, I’ve been playing around with coordinate scans and have run into a few bugs with 1D and 2D scans. First, Psi4 always fails when doing a coordinate scan with the output copied at the end of this post. Second, ORCA4 can do 1D scans, but attempts to run a 2D scan just end up producing a 1D coordina...