Search found 84 matches
- Wed Apr 10, 2024 5:47 pm
- Forum: Feature Requests
- Topic: xtb vtight option?
- Replies: 3
- Views: 221
Re: xtb vtight option?
I just added this to the development version.
- Tue Mar 26, 2024 1:32 pm
- Forum: View Results
- Topic: ORCA atomic charges
- Replies: 1
- Views: 2935
Re: ORCA atomic charges
Yes, this should probably be changed for consistency.
- Thu Mar 14, 2024 2:59 pm
- Forum: WebMO Installation on Linux
- Topic: Apache configuration failure
- Replies: 1
- Views: 1911
Re: Apache configuration failure
You are likely OK. WebMO just checks the main httpd.conf file. But some distributions (like SUSE) include the relevant directive indirectly, via "mod_userdir.conf" So long as you can access URLs of the form: myserver.edu/~webmo... you should be OK. (You also need to enable CGI script execution, as p...
- Sun Mar 03, 2024 8:12 pm
- Forum: Feature Requests
- Topic: real time parsing of ORCA optimization
- Replies: 1
- Views: 1776
Re: real time parsing of ORCA optimization
Excellent suggestion. I've made a note of this new capability on our bug/todo list so we can take advantage in a future update.
- Wed Feb 28, 2024 10:01 pm
- Forum: Other
- Topic: Append file(s) to job upon submission
- Replies: 2
- Views: 1252
Re: Append file(s) to job upon submission
WebMO does support such jobs using previous geometries, including NEB-like jobs. However, this is not (yet) supported for Orca. In other cases, you simply reference the job via the job number, and WebMO fetches / formats the geometry appropriate. It would be straightforward to to this for the case y...
- Mon Jan 29, 2024 2:21 pm
- Forum: Batch Queue Manager (Enterprise)
- Topic: batch queue manager basic information
- Replies: 2
- Views: 3072
Re: batch queue manager basic information
(1) Most critically, WebMO needs to be installed on the head node of the cluster that is running SLURM. In other words, WebMO should be installed on the head node of the cluster. The detailed requirements for integrating WebMO with a batch queue can be found here: https://www.webmo.net/link/help/Bat...
- Tue Jan 02, 2024 3:10 pm
- Forum: Build Molecule
- Topic: custom atom numbers
- Replies: 1
- Views: 6330
Re: custom atom numbers
WebMO preserves atom numbers UNTIL you add/delete an atom. This is because adding/deleting an atom forces regeneration of a the z-matrix. You should be able to re-order the atoms as you choose in the z-matrix editor (or possibly even the Cartesian editor).
- Tue Dec 05, 2023 2:31 pm
- Forum: WebMO Installation on Linux
- Topic: WebMO comaptibility
- Replies: 1
- Views: 10148
Re: WebMO comaptibility
Unfortunately we don't have a clear version compatibility matrix. In general, we attempt to have WebMO with the most recent version of the computational engines at the RELEASE of a WebMO version. (We also generally try and keep strong backward compatibility.) However, if computational engines introd...
- Fri Nov 10, 2023 2:53 pm
- Forum: Choose Engine
- Topic: Openmopac using only 1 proc
- Replies: 2
- Views: 4611
Re: Openmopac using only 1 proc
This was a recent change. I'll fix the admin page in the next release so this can be more easily specified. That said, your solution SHOULD work fine. Note that if you are using separate remote servers (or batch queues) these core limits are specified in different config files (under ./servers or ./...
- Sun Nov 05, 2023 2:08 pm
- Forum: View Molecular Orbitals
- Topic: Electorhilic (HOMO) frontier density
- Replies: 4
- Views: 3783
Re: Electorhilic (HOMO) frontier density
If memory serves, the Fukui density should be similar to the WebMO "radical" frontier density. This includes contributes from both HOMO and LUMO, which in the Fukui surface is Boltzmann-weighted depending on energy. The Electrophilic (HOMO) density is similar, but contains only contributions from th...