WebMO Support Forum

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.

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...

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?

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...

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...

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.

Electrophilic...

How does WebMO calculate EFD? It would seem that a Fukui f- function grid is calculated (and stored as f-.cub), then this is mapped onto a total electron density surface (stored as density.cub). E.g. in Jmol this might look like: "isosurface EFD cutoff 0.002 density.cub color absolute 0.000 0.0005 m...

Does WebMO support the use of BrianQC GPU acceleration in QChem?

Thanks, J.R. Yes, a Delete-Re-add move is good for changing the queue order of the remote servers. But the problem here is the WebMO server itself is the "old" one, and that one cannot be deleted and re-added. In the context of on-premises webmo servers then, the best answer is to move webmo onto a ...