Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 237

SAPT components

Dear Tian,

I would be highly grateful if, as always, you kindly guide me and let me know that the below equalizations are correct.
The equation in the left hand has been taken from a publication while the equation given in the right hand is based on my understanding and is taken from a SAPT calculation output. Indeed, I very respectfully ask you to make me ensure that any equation in left has been truly substituted by the equation in right.

In advance, too many thanks for your highly kind attention, valuable time, and energy and, please excuse me for bothering you.

1) E^(1)_elst= Elst10,r
2) E^(1)_exch= Exch10
3) E^(2)_ind+E^(2)_exch-Ind+delta_HF= Ind20,r+Exch-Ind20,r+delta HF,r (2)
4) E^(2)_disp+E^(2)_exch-disp= Disp20+Exch-Disp20

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,763

Website

Re: SAPT components

It is correct.