Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 237

What is self interaction error?

Dear Tian,
Among computational investigations, there is a sentence which is frequently encountered "this functional highly suffers from self interaction error". If possible, please let me very respectfully ask you what does it mean? I would be highly grateful if you kindly provide a quite simple and understandable response so a person such as me who is not very expert in this field can easily take this concept deeply.

Sincerely,
Saeed

Last edited by saeed_E (2024-01-06 20:35:15)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: What is self interaction error?

See review article about this aspect: WIREs Comput Mol Sci. 2022;e1631

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: What is self interaction error?

Dear Tian,
Thank you very very much.

Sincerely,
Saeed