Re: Charge transfer integral

dummy@example.com (sobereva) — Sat, 14 Sep 2019 10:16:21 +0000

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)

Charge transfer integral

dummy@example.com (aditya) — Sat, 14 Sep 2019 07:53:23 +0000

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

Multiwfn forum / Charge transfer integral

Re: Charge transfer integral

Charge transfer integral