Multiwfn forum / Basin analysis of density differences

Re: Basin analysis of density differences

dummy@example.com (sobereva) — Thu, 07 Jun 2018 19:58:41 +0000

Yes, Multiwfn can perform basin analysis for any type of grid data, the basin analysis module is a fairly general module.
Example of basin analysis for density difference grid data can be found in Section 4.17.4 of the manual.

regards,

Tian

Re: Basin analysis of density differences

dummy@example.com (michaelp) — Thu, 07 Jun 2018 15:31:00 +0000

Sorry for posting a question I could answer myself. It is already possible!

Thank you

Basin analysis of density differences

dummy@example.com (michaelp) — Thu, 07 Jun 2018 14:01:02 +0000

Hello,

It is very convenient to produce density difference plots with MultiWFN. When doing so, I noticed that it would be even more useful if it were possible to make a basin analysis of the density differences and then integrate the basins. Putting numbers to density differences would make them much more convincing. Is there already a way to do such an analysis in MultiWFN that escaped my attention? If not would it be possible to include such a feature in upcoming versions?

Kinds regards,
Michael