Lu Tian
Beijing Kein Research Center for Natural Sciences, Beijing 100024, People's Republic of China.
J Chem Phys. 2024 Aug 28;161(8). doi: 10.1063/5.0216272.
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).
电子波函数分析是量子化学研究的关键组成部分，对于许多化学问题的实际研究不可或缺。经过十多年的积极发展，波函数分析程序Multiwfn积累了非常丰富的功能，其应用范围涵盖了理论化学研究的众多方面，包括电荷分布、化学键、电子定域与离域、芳香性、分子内和分子间相互作用、电子激发以及响应性质。本文系统地介绍了最新版本Multiwfn的特点和功能，并提供了许多具有代表性的例子。通过本文，读者将能够充分了解Multiwfn的特性并认识到其独特价值。Multiwfn的源代码、预编译可执行文件以及包含理论背景详细介绍和非常丰富教程的手册，均可从Multiwfn网站（http://sobereva.com/multiwfn）免费下载。
