Search found 22 matches

by polik
Sat Oct 07, 2023 8:39 pm
Forum: WebMO Installation on Linux
Topic: Migrating data from an old WebMO install to a new WebMO install
Replies: 1
Views: 8188

Re: Migrating data from an old WebMO install to a new WebMO install

If you want to move and upgrade an entire instance (all jobs for all users), then you want to follow https://www.webmo.net/link/help/MovingWebMO.html . Note that with this procedure you FIRST COPY the WebMO 19 instance to a new instance, and THEN UPGRADE the copied instance from WebMO 19 to WebMO 22...
by polik
Thu Sep 28, 2023 1:40 pm
Forum: Job Options
Topic: Gaussian job options: "Use Checkpoint File"
Replies: 2
Views: 7109

Re: Gaussian job options: "Use Checkpoint File"

WebMO can access checkpoint files that were created during an earlier WebMO job if one had checked the "Save Checkpoint File" option when running the earlier job. Checking the "Save Checkpoint File" option saves the checkpoint file in that job's folder. It will then appear in the "Use Checkpoint Fil...
by polik
Tue Aug 08, 2023 5:23 pm
Forum: WebMO Installation on Linux
Topic: Accessing Gaussian from a clean install on new server
Replies: 1
Views: 8266

Re: Accessing Gaussian from a clean install on new server

Assuming you followed WebMO's installation instructions for Gaussian 16 https://www.webmo.net/support/binaries_linux.html#gaussian16 or something similar, Gaussian executables can only be accessed by users who are a member of the gaussian group (see steps 2 and 6). WebMO typically runs as user "webm...
by polik
Mon May 15, 2023 2:33 pm
Forum: WebMO 23
Topic: webmo 23 not working
Replies: 3
Views: 6094

Re: webmo 23 not working

Browser Cache Modern web browsers store ("cache") frequently accessed files locally for efficiency reasons. Sometimes browsers do not detect that those files have changed on the server, and the local cache needs to be manually emptied so that the latest version of the file is accessed. This frequen...
by polik
Thu Oct 20, 2022 8:11 pm
Forum: View Results
Topic: symmetry for vibrations with NWChem Opt + Vib Freq calc
Replies: 1
Views: 6350

Re: symmetry for vibrations with NWChem Opt + Vib Freq calc

WebMO output is based on the output file of the selected computational chemistry program. In the case of NWChem, the output file contains the point group of the molecule and the symmetries of the molecular orbitals, but it does not contain the symmetries of the molecular vibrations. Therefore, WebMO...
by polik
Wed Aug 31, 2022 4:32 pm
Forum: WebMO 21
Topic: MOPAC Dihedral Search
Replies: 2
Views: 19069

Re: MOPAC Dihedral Search

This bug was reported to OpenMOPAC and has been fixed in MOPAC2016 version 22.111 and also in OpenMOPAC.
by polik
Mon Sep 13, 2021 2:31 pm
Forum: Feature Requests
Topic: Partial charges
Replies: 5
Views: 28643

Re: Partial charges

The issue of parsing partial charges calculated by Gaussian 16 has been resolved in:
viewtopic.php?p=291#p291
by polik
Thu Sep 02, 2021 5:59 pm
Forum: WebMO 20
Topic: Partial atomic charges g16
Replies: 9
Views: 26678

Re: Partial atomic charges g16

While there are many other reasons to upgrade from WebMO 20 to WebMO 21, the fix for this is so straightforward that folks still running WebMO 20 can easily implement it on their implementations. There was a minor formatting change in the output of g16 from: Population analysis using the SCF density...
by polik
Tue Mar 02, 2021 5:50 pm
Forum: WebMO Installation on the Cloud
Topic: Can't Install Psi4 Engine in the Cloud
Replies: 5
Views: 36983

Re: Can't Install Psi4 Engine in the Cloud

According to the psi4 download page: https://psicode.org/installs/v132/ psi4 should use the Python environment provided by the conda environment, not the system Python environment. So I believe that the solution is not to change the Python version on the virtual machine, but rather to change (or obt...
by polik
Mon Mar 01, 2021 6:45 pm
Forum: WebMO Installation on the Cloud
Topic: Can't Install Psi4 Engine in the Cloud
Replies: 5
Views: 36983

Re: Can't Install Psi4 Engine in the Cloud

There are two question to investigate: 1) Did SITC install psi4 somewhere? 2) Does the WebMO configuration point to that installation? 1) From the output you posted Installing psi4 Installing bzip2... Downloading miniconda... Installing miniconda... Installing psi4... Logging installation options.. ...