Multiwfn forum

aditya

Member

Registered: 2019-09-14

Posts: 1

Charge transfer integral

Please tell me the unit of charge transfer integral calculated via Multiwfn

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,760

Website

Re: Charge transfer integral

Multiwfn cannot calculate charge transfer integral. I plan to write an individual code specific for calculating charge transfer integral via various methods.
Note that when the unit of Multiwfn output is not explicitly mentioned, the unit is always a.u. (atomic unit)