Multiwfn forum

leoisrael2

Member

Registered: 2022-06-25

Posts: 2

Simple EDA question to get the other components

Dear Tian Lu,

Is it possible to calculate the DEels and DExc from the simple EDA analysis by performing a gaussian calculation (with the extralink l608 that splits DFT energy into its components as you showed us in the SBL EDA analysis) of the molecular complex and the fragments?

Best regards,
Leo

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Simple EDA question to get the other components

Dear Leo,

DEels cannot be obtained as an individual term via simple EDA analysis. This analysis can only give you sum of electrostatic interaction and Pauli repulsion terms.

Best,

Tian