A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

🤖 Plain-English Summary

Analysis of electron wavefunction is a key component of quantum chemistry investigations and is indispensable for the practical research of many chemical problems. Through this article, readers will be able to fully understand the characteristics and recognize the unique value of Multiwfn.

🔑 Key Findings

• 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.

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