WebMO Support Forum

I'm posting this here as there isn't a WebMO 24 forum. In trying to setup NWChem 7.2.2 with WebMO 24, it appears that it will only run successfully if the number of cores is limited to 1. If you set up the calculation with more than 1 core, the job fails with the output "Cannot execute /usr/bin...

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....

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...

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 meg...

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...