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 application scope has covered numerous aspects of theoretical chemical research, including charge distribution, chemical bond, electron localization and delocalization, aromaticity, intramolecular and intermolecular interactions, electronic excitation, and response property. This article systematically introduces the features and functions of the latest version of Multiwfn and provides many representative examples. Through this article, readers will be able to fully understand the characteristics and recognize the unique value of Multiwfn. The source code and precompiled executable files of Multiwfn, as well as the manual containing a detailed introduction to theoretical backgrounds and very rich tutorials, can all be downloaded for free from the Multiwfn website (http://sobereva.com/multiwfn).
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28 August 2024
Research Article|
August 27 2024
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
Special Collection:
Modular and Interoperable Software for Chemical Physics
Tian Lu
Tian Lu
a)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
Beijing Kein Research Center for Natural Sciences
, Beijing 100024, People’s Republic of China
a)Author to whom correspondence should be addressed: sobereva@sina.com
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a)Author to whom correspondence should be addressed: sobereva@sina.com
J. Chem. Phys. 161, 082503 (2024)
Article history
Received:
April 28 2024
Accepted:
August 07 2024
Citation
Tian Lu; A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. J. Chem. Phys. 28 August 2024; 161 (8): 082503. https://doi.org/10.1063/5.0216272
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