Search found 73 matches
- Sat Mar 23, 2024 6:15 pm
- Forum: View Results
- Topic: ORCA atomic charges
- Replies: 1
- Views: 61
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...
- Sun Mar 03, 2024 7:46 am
- Forum: Feature Requests
- Topic: real time parsing of ORCA optimization
- Replies: 1
- Views: 186
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).
- Mon Jan 29, 2024 11:26 pm
- Forum: Batch Queue Manager (Enterprise)
- Topic: batch queue manager basic information
- Replies: 2
- Views: 1019
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".
- Mon Jan 29, 2024 8:14 am
- Forum: Batch Queue Manager (Enterprise)
- Topic: batch queue manager basic information
- Replies: 2
- Views: 1019
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...
- Thu Dec 28, 2023 5:15 am
- Forum: WebMO 22
- Topic: Errror reading charge in a .mol file
- Replies: 6
- Views: 7804
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.
- Wed Dec 27, 2023 12:07 am
- Forum: Build Molecule
- Topic: custom atom numbers
- Replies: 1
- Views: 5263
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...
- Fri Nov 10, 2023 5:56 pm
- Forum: Choose Engine
- Topic: Openmopac using only 1 proc
- Replies: 2
- Views: 3499
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?
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?
- Wed Nov 08, 2023 10:01 pm
- Forum: Choose Engine
- Topic: Openmopac using only 1 proc
- Replies: 2
- Views: 3499
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...
- Sun Nov 05, 2023 8:47 pm
- Forum: View Molecular Orbitals
- Topic: Electorhilic (HOMO) frontier density
- Replies: 4
- Views: 2584
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...
- Sat Nov 04, 2023 10:49 pm
- Forum: View Molecular Orbitals
- Topic: Electorhilic (HOMO) frontier density
- Replies: 4
- Views: 2584
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.