Multiwfn forum

alex_benik

Member

Registered: 2021-08-18

Posts: 3

Calculation partial charges (s-,p-,d-) around atoms with AIM

Dear Prof. Tian Lu,

My question concerns the atomic partial charge decomposition in molecules (i.e. like s-, p-, d- character).
Such kind of decomposition is done by Mulliken analisys of various codes (GAMESS etc), but I would like
to calculate this decomposition using the AIM approach. That is,
the Multwfn code can effectively generate basins around each atom (for Bader charges) and therefore
quite naturally partition the space of a molecule in atomic parts.
I wander if it is possible within the Multwfn code to calculate partial angular charges (s-, p-, d- character)
within each basin (atom)?
If there is no a standard procedure for such calculations can I calculate it myself?
For example by using a user defined real space function?

Sincerely yours,
Alexander Nikolaev

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Calculation partial charges (s-,p-,d-) around atoms with AIM

Dear Alexander Nikolaev,

Unfortunately, there is no feasible way to realize this aim.

Best regards,

Tian