Multiwfn forum

Dirk

Member

Registered: 2021-04-02

Posts: 4

DDEC-6 charges

Dear Tian,

within the many approaches for calculating partial charges, for 3D systems the so calles DDEC charge decomposition
analysis is becoming more and more popular.https://sourceforge.net/projects/ddec/
Is this method under consideration for Multiwfn, too ?

With kind regards, Dirk

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: DDEC-6 charges

This method has not been included into TODO list yet...
Hirshfeld-I and CM5 in Multiwfn work reasonably for periodic systems, and for obtaining atom charges at solid surface, I would like to recommend REPEAT charge in CP2K.