Multiwfn forum

Alexey

Member

Registered: 2024-06-28

Posts: 15

ELF, LOL, laplacian

Hi everyone! Please recommend literature that reviews the topological analysis of the ELF, LOL and Laplacian functions. The meaning of the critical points (3;+1), (3;-1) and (3;+3) in the context of these functions is not entirely clear

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: ELF, LOL, laplacian

See
(1) "The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological Models" in book "The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design"
(2) Struct Bond (2016) 170: 213–248
My work "Revealing Molecular Electronic Structure via Analysis of Valence Electron Density" (http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201709252) also contains application example of topology analysis of ELF.