The Journal of Chemical Physics· 2024Q1
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
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- Q1SCImago
- 2024year
Short summary
The Multiwfn program, after over a decade of development, now offers a comprehensive suite of tools for analyzing electron wavefunctions, essential for diverse quantum chemistry problems.
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Key points
- Multiwfn is a mature program with over ten years of development.
- It provides a wide range of functions for electron wavefunction analysis.
- Applications span charge distribution, chemical bonds, interactions, and electronic properties.
- The latest version's features and examples are systematically introduced.
AI-generated from the title and abstract; the full text is not read.
Abstract
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).
The authors' abstract, as published at the source. The Journal of Chemical Physics, 2024 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry