Re: calculation of atoms in molecules dipole moment and polarizability

dummy@example.com (sobereva) — Wed, 04 Oct 2023 22:42:58 +0000

A code named GenLocDip is able to calculate local dipole moment based on Multiwfn.

Multiwfn also supports calculating polarizability contribution by atoms via integrating polarizability density in every atom space, but the result is dependent of the choice origin.

calculation of atoms in molecules dipole moment and polarizability

dummy@example.com (axeljr7) — Wed, 04 Oct 2023 12:26:51 +0000

Dear All,
Does anyone know about the possibility of calculating atoms in molecules dipole moment and polarizability in Multiwfn? I particularly mean dipole moments and polarizability of individual atoms in a molecule based on AIM theory (similar to some implementations e.g. in PolaBer code https://scripts.iucr.org/cgi-bin/paper?to5075) and not the current implementation in Multiwfn which is based on Tkatchenko-Scheffler method.
Thanks in advance and best regards
A.

Multiwfn forum / calculation of atoms in molecules dipole moment and polarizability

Re: calculation of atoms in molecules dipole moment and polarizability

calculation of atoms in molecules dipole moment and polarizability