A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

被引：1040

作者：

Lu, Tian ^{[1
]}

机构：

[1] Beijing Kein Res Ctr Nat Sci, Beijing 100024, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2024年 / 161卷 / 08期

关键词：

ALL-CARBOATOMIC RING; INFORMATION-THEORETIC QUANTITIES; LOCAL IONIZATION ENERGIES; MULTICENTER BOND INDEXES; ZETA VALENCE QUALITY; GAUSSIAN-BASIS SETS; LOCALIZATION FUNCTION; TOPOLOGICAL ANALYSIS; CHEMICAL-REACTIVITY; MOLECULAR-SURFACE;

D O I：

10.1063/5.0216272

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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).

引用

页数：41

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