Multiwfn forum

alessiomacorano

Member

Registered: 2023-12-19

Posts: 8

molecular descriptors for electron densities

Dear Prof Tian Lu

Regarding to Electron density we are used to visualize them for a molecule, I would like to ask you how can I instead obtain a molecular descriptors to quantify the electron density, clearly I think that the total electron density cannot be quantified, but maybe in specific regions like HOMO and LUMO, yes.

Probably I miss to see the example in MULTIWFN.

Thank you for your work !!

Alessio

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: molecular descriptors for electron densities

Dear Alessio,

I think what you need to do is population analysis, by which you can quantify amount of electrons on atomic orbitals, shells, atoms, fragments and so on. See Section 4.7.0 of Multiwfn manual for example.

Best,

Tian

alessiomacorano

Member

Registered: 2023-12-19

Posts: 8

Re: molecular descriptors for electron densities

Dear Professor Tian Lu,

Thank you so much

I will check in that section.

Best

Alessio