Multiwfn forum

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Analysis of valence electron density

My new paper "Revealing Molecular Electronic Structure via Analysis of Valence Electron Density" now is published, seehttp://www.whxb.pku.edu.cn/article/2018 … 0505.shtml. In this paper, using numerous examples, the usefulness and powerfulness of valence electron density analysis are substantially demonstrated. This analysis is also compared with the popular ELF, deformation density and Laplacian analyses.

Any kind of valence electron density analysis can be easily done via Multiwfn, including plotting it as map, topology analysis, basin analysis and so on. The way of plotting valence electron density map is mentioned in Section 4.6.2 of Multiwfn manual.

Hoping that valence electron density analysis will be become a popular tool for studying electronic structure problems!