A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Analysis of electron wavefunction is a key component of quantum chemistry investigations and is indispensable for the practical research of many chemical problems. After more than ten years of active development, the wavefunction analysis program Multiwfn has accumulated very rich functions, and its...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 161; no. 8
Main Author Lu, Tian
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 28.08.2024
Subjects
Aromaticity
Charge distribution
Chemical bonds
Feature recognition
Quantum chemistry
Source code
Wave functions
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