Search found 22 matches
- 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: 8346
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...
- Thu Sep 28, 2023 1:40 pm
- Forum: Job Options
- Topic: Gaussian job options: "Use Checkpoint File"
- Replies: 2
- Views: 7391
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...
- 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: 8423
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...
- Mon May 15, 2023 2:33 pm
- Forum: WebMO 23
- Topic: webmo 23 not working
- Replies: 3
- Views: 6433
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...
- Thu Oct 20, 2022 8:11 pm
- Forum: View Results
- Topic: symmetry for vibrations with NWChem Opt + Vib Freq calc
- Replies: 1
- Views: 7200
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...
- Wed Aug 31, 2022 4:32 pm
- Forum: WebMO 21
- Topic: MOPAC Dihedral Search
- Replies: 2
- Views: 20621
Re: MOPAC Dihedral Search
This bug was reported to OpenMOPAC and has been fixed in MOPAC2016 version 22.111 and also in OpenMOPAC.
- Mon Sep 13, 2021 2:31 pm
- Forum: Feature Requests
- Topic: Partial charges
- Replies: 5
- Views: 29743
Re: Partial charges
The issue of parsing partial charges calculated by Gaussian 16 has been resolved in:
viewtopic.php?p=291#p291
viewtopic.php?p=291#p291
- Thu Sep 02, 2021 5:59 pm
- Forum: WebMO 20
- Topic: Partial atomic charges g16
- Replies: 9
- Views: 27690
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...
- 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: 37996
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...
- 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: 37996
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.. ...