Search found 73 matches

by jwk
Sat Mar 23, 2024 6:15 pm
Forum: View Results
Topic: ORCA atomic charges
Replies: 1
Views: 38

ORCA atomic charges

The WebMO Results page displays Loewdin atomic charges for ORCA molecular energy calculations, whereas Mulliken charges are displayed for Gaussian, Gamess, and NWChem molecular energy calculations. The Mulliken charges actually do appear in ORCA's output: they are just above the table with the Loewd...
by jwk
Sun Mar 03, 2024 7:46 am
Forum: Feature Requests
Topic: real time parsing of ORCA optimization
Replies: 1
Views: 178

real time parsing of ORCA optimization

ORCA 5 updates the output.log file as it carries out a geometry optimization. Therefore, it would be helpful if WebMO would parse those file changes and display them on the Results page (just like it does with Gaussian).
by jwk
Mon Jan 29, 2024 11:26 pm
Forum: Batch Queue Manager (Enterprise)
Topic: batch queue manager basic information
Replies: 2
Views: 1005

Re: batch queue manager basic information

An additional "local" webmo installation is irrelevant: install webmo on the SLURM head node. Users connect directly to it, and the jobs are directed to SLURM as user "webmo".
by jwk
Mon Jan 29, 2024 8:14 am
Forum: Batch Queue Manager (Enterprise)
Topic: batch queue manager basic information
Replies: 2
Views: 1005

batch queue manager basic information

I'm not understanding the batch queue manager (BQM) documentation for webmo 23 ent. Starting way back at the beginning... OK, so webmo is installed on a local server where I am the admin. And I can connect via ssh to a remote compute cluster running SLURM, and run gaussian jobs there under my accoun...
by jwk
Thu Dec 28, 2023 5:15 am
Forum: WebMO 22
Topic: Errror reading charge in a .mol file
Replies: 6
Views: 7704

Re: Errror reading charge in a .mol file

A workaround tricks WebMO into assigning the correct formal charge on S the O=S-O resonance form. In the .mol file, enter 3 in place of 1. See the attached jpg. This also works for .mol files of iminium ions like CH2=NH2+ which have the same problem.
by jwk
Wed Dec 27, 2023 12:07 am
Forum: Build Molecule
Topic: custom atom numbers
Replies: 1
Views: 5259

custom atom numbers

I wish to keep atom numbers I have assigned, but WebMO Build re-orders the atoms. For example I have a hydroxide-4-water cluster, atoms1-14. If I add a CH3 to one O to make methanol, WebMO makes C #15 initially, but doing a SP calculation or opening the z-matrix tool, changes C to atomno = 1. My num...
by jwk
Fri Nov 10, 2023 5:56 pm
Forum: Choose Engine
Topic: Openmopac using only 1 proc
Replies: 2
Views: 3495

Re: Openmopac using only 1 proc

Thanks, J.R.
So then to force openmopac to use more cores or threads on a given job one should manually add a "threads=n" parameter in the input file?
by jwk
Wed Nov 08, 2023 10:01 pm
Forum: Choose Engine
Topic: Openmopac using only 1 proc
Replies: 2
Views: 3495

Openmopac using only 1 proc

WEbMO enterprise 23. Formerly, mopac2016 would automatically use the maximum number of processor cores available, even though the "cores" box read only "1". Now with openmopac, the cores box still reads "1" but calculations are using only 1 proc. If I enter "16", I get "Specified number of processor...
by jwk
Sun Nov 05, 2023 8:47 pm
Forum: View Molecular Orbitals
Topic: Electorhilic (HOMO) frontier density
Replies: 4
Views: 2578

Re: Electrophilic (HOMO) frontier density

Thanks J.R., Yes its apparent that WebMO uses the orbital-weighted Fukui function. When the delta value is set at 0.08 in Multiwfn, the weightings of HOMO, HOMO-1, and HOMO-2 are 99.5%, 0.5%, and 0.0%. With these values the WebMO electrophilic frontier density surface can be reproduced using Multiwf...
by jwk
Sat Nov 04, 2023 10:49 pm
Forum: View Molecular Orbitals
Topic: Electorhilic (HOMO) frontier density
Replies: 4
Views: 2578

Re: Electrophilic (HOMO) frontier density

BTW, I am using Gaussian to optimize the molecule and carry out a Molecular orbital calculation in WebMO. And Multiwfn is also using Gaussian to calculate f- and density .cub's at the same level of theory.