Multiwfn is a powerful program for realizing electronic wavefunction analysis, which is a key ingredient of quantum chemistry. Multiwfn is free, open-source, high-efficient, very user-friendly and flexible, it supports almost all of the most important wavefunction analysis methods.

Multiwfn is maintained by Tian Lu (卢天) at Beijing Kein Research Center for Natural Sciences (, 北京科音自然科学研究中心). Multiwfn is always in active development, the original paper is J. Comput. Chem., 33, 580-592 (2012) (corresponding to the very old, completely out-of-date version 2.1.2).

Reporting bug, seeking help or providing suggestion, please post messages on Multiwfn forum (, I always reply any question regarding Multiwfn timely.

To quickly getting started, please check "Multiwfn quick start.pdf" document in Multiwfn binary package.

Some video tutorials: Youtube channel of Multiwfn

不知道Multiwfn如何快速入门?马上看这两篇文章:《Multiwfn入门tips》、《Multiwfn FAQ

Citation 引用

If Multiwfn is used in your research, at least this paper must be cited in main text:

Tian Lu, Feiwu Chen, Multiwfn: A Multifunctional Wavefunction Analyzer, J. Comput. Chem. 33, 580-592 (2012) DOI: 10.1002/jcc.22885

Other my papers should be cited depending on the method and function employed in your work. Please carefully check How to cite Multiwfn.pdf document in the Multiwfn binary package.




Jun Zhang is sincerely acknowledged for his contribution to efficient code of evaluating electrostatic potential.

Arshad Mehmood is sincerely acknowledged for his contribution to all analysis codes of electron delocalization range function (EDR) and overlap distance (D).

Frank Jensen is acknowledged for his contribution to the module of calculating MBIS charge.

The author sincerely thanks following users (in no particular order), who provided valuable suggestions or reported bugs. Users' feedbacks are very important for the development of Multiwfn.
i.s.ger; Jianyong Yuan; Xijiao Mu; Jingbai Li; stecue; Henry Rzepa; Théo Piechota Gonçalves; lip; Tsuyuki Masafumi; + - * /; Jean-Pierre Dognon; Shubin Liu; Shuchang Luo; Xunlei Ding; Daniele Tomerini; Sergei Ivanov; Cheng Zhong; Can Xu; GuangYao Zhou; HaiBin Li; jsbach; Beefly; Emilio Jose Juarez-Perez; YangChunBaiXue; XinYing Li; Yang Yang; Andy Kerridge; junjian; JinYun Wang; Zhuo Yang; LiYan Wang; DongTianLiDeJiaoYang; FangFang Zhou; YingHui Zhang; ShuChang Luo; YuYang Zhu; Arne Wagner; Dongdong Qi

The following donators are greatfully acknowledged (in no particular order):
Yi Mu (穆毅); Fugui Xiao (肖富贵); Qing Song (宋青); Yifan Yang; Changli Cheng; Min Xia; Hanwen Cao

Specially thanks to my wives Mio Akiyama (秋山澪) and Azusa Nakano (中野梓) in nijigen world!