Search found 41 matches

by schmidt
Mon Oct 04, 2021 2:12 pm
Forum: View Molecular Orbitals
Topic: Unable to run Molecular Orbitals in PSI4 on WebMO
Replies: 1
Views: 1598

Re: Unable to run Molecular Orbitals in PSI4 on WebMO

Yes, unfortunately this is due interactions of an old copy of WebMO and newer versions of PSI. The PSI4 code base is rapidly evolving and there have been many "breaking" changes over the last several years. WebMO 21 does now work with the newest versions of PSI4, but it will likely be challenging to...
by schmidt
Wed Sep 08, 2021 8:15 pm
Forum: WebMO 21
Topic: MOPAC Dihedral Search
Replies: 1
Views: 3762

Re: MOPAC Dihedral Search

This is a MOPAC bug which I have encountered before. For some reason, MOPAC does not like the number "0" (exactly) in a dihedral scan, although there is no reason why it should (in principle) be problematic. Simply avoiding zero (e.g. 1 degree) yields the expected result.
by schmidt
Thu Aug 26, 2021 11:16 am
Forum: Build Molecule
Topic: WebMO 19.0.009e: Offset center of rotation
Replies: 2
Views: 3617

Re: WebMO 19.0.009e: Offset center of rotation

This is by design. You can recenter the molecule automatically with "Edit : Find" (or associated hot key). It is also automatically re-cenetered upon cleanup, etc.
by schmidt
Wed Aug 18, 2021 1:07 am
Forum: Other
Topic: New Template from Scratch
Replies: 1
Views: 5653

Re: New Template from Scratch

Excellent questions. Note that this will be a bit tricky, since the paradigms with MD are a bit different than electronic structure codes. That said, it should be possible if you set some realistic expectations. To your queries: 1) The various extensions (input.xxx) are specified as arguments to the...
by schmidt
Mon Aug 09, 2021 2:06 pm
Forum: WebMO 20
Topic: Partial atomic charges g16
Replies: 9
Views: 6860

Re: Partial atomic charges g16

Can you clarify which Gaussian version (exactly, including build number) AND WebMO version? This certainly appears to work fine for me on with the latest WebMO versions and several versions of G16. An example output file would also be useful.
by schmidt
Wed Aug 04, 2021 1:47 pm
Forum: Feature Requests
Topic: Partial charges
Replies: 5
Views: 6936

Re: Partial charges

Can you clarify what engine you are talking about? Is this when running a Gaussian job, or some other engine?
by schmidt
Wed Jul 21, 2021 5:31 pm
Forum: WebMO 20
Topic: SLURM elapsed time vs. WebMO Job Manager Time
Replies: 1
Views: 5776

Re: SLURM elapsed time vs. WebMO Job Manager Time

Thank you for this report. It would be helpful if you could post a screenshot (or better, text snippet) of a bit of SLURM output to use for testing. It obviously takes some time to get a multi-day job running for full testing purposes.
by schmidt
Thu Apr 22, 2021 2:00 pm
Forum: Feature Requests
Topic: Export electron density surfaces
Replies: 1
Views: 7977

Re: Export electron density surfaces

You can already do this! Simply view the electron density, then chose File:Export:Cube Format. It will export the density as a cube file.
by schmidt
Mon Mar 29, 2021 7:04 pm
Forum: Job Manager
Topic: Many jobs failing with Error: Cannot open GBW file: input.gbw
Replies: 13
Views: 26606

Re: Many jobs failing with Error: Cannot open GBW file: input.gbw

You might try opening up the file "housekeeping.cgi" and commenting out all the lines in the subroutine 'delete_scratch_files' (just add a '#' to the beginning of the corresponding lines). My only crazy hypothesis is that the scratch files for a running job are being deleted erroneously under some p...
by schmidt
Mon Mar 29, 2021 1:57 pm
Forum: Job Manager
Topic: Many jobs failing with Error: Cannot open GBW file: input.gbw
Replies: 13
Views: 26606

Re: Many jobs failing with Error: Cannot open GBW file: input.gbw

I will likely need more information. The tail end of that input fail (aside for the "I/O error" itself) is very generic in terms of a failure message. This happens essentially anytime ORCA encounters an error, even an input error. Have you tried re-running the IDENTICAL input file again as an isolat...