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Re: molecular descriptors for electron densities

dummy@example.com (alessiomacorano) — Wed, 31 Jan 2024 01:48:28 +0000

Dear Professor Tian Lu,

Thank you so much

I will check in that section.

Best

Alessio

Re: molecular descriptors for electron densities

dummy@example.com (sobereva) — Fri, 19 Jan 2024 16:04:57 +0000

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

molecular descriptors for electron densities

dummy@example.com (alessiomacorano) — Thu, 18 Jan 2024 17:43:30 +0000

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