Search found 83 matches

by schmidt
Tue Mar 26, 2024 1:32 pm
Forum: View Results
Topic: ORCA atomic charges
Replies: 1
Views: 38

Re: ORCA atomic charges

Yes, this should probably be changed for consistency.
by schmidt
Thu Mar 14, 2024 2:59 pm
Forum: WebMO Installation on Linux
Topic: Apache configuration failure
Replies: 1
Views: 121

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...
by schmidt
Sun Mar 03, 2024 8:12 pm
Forum: Feature Requests
Topic: real time parsing of ORCA optimization
Replies: 1
Views: 178

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.
by schmidt
Wed Feb 28, 2024 10:01 pm
Forum: Other
Topic: Append file(s) to job upon submission
Replies: 2
Views: 224

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...
by schmidt
Mon Jan 29, 2024 2:21 pm
Forum: Batch Queue Manager (Enterprise)
Topic: batch queue manager basic information
Replies: 2
Views: 1006

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...
by schmidt
Tue Jan 02, 2024 3:10 pm
Forum: Build Molecule
Topic: custom atom numbers
Replies: 1
Views: 5259

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).
by schmidt
Tue Dec 05, 2023 2:31 pm
Forum: WebMO Installation on Linux
Topic: WebMO comaptibility
Replies: 1
Views: 9366

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...
by schmidt
Fri Nov 10, 2023 2:53 pm
Forum: Choose Engine
Topic: Openmopac using only 1 proc
Replies: 2
Views: 3495

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 ./...
by schmidt
Sun Nov 05, 2023 2:08 pm
Forum: View Molecular Orbitals
Topic: Electorhilic (HOMO) frontier density
Replies: 4
Views: 2578

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...
by schmidt
Fri Nov 03, 2023 7:20 pm
Forum: WebMO Installation on Linux
Topic: Webmo, Quantum Espresso, and Tinker problem
Replies: 2
Views: 9339

Re: Webmo, Quantum Espresso, and Tinker problem

We are aware of Tinker issues with recent version. Most notably, Tinker completely changed their "atom types" recently, which will need to get addressed in WebMO 24. With QE, make sure that you have installed the pseudopotential library AND configured WebMO to know where to find in. (From the error,...