Multiwfn 3.4 has been released on 2017-Jun-13!


Multiwfn is an extremely 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. 64 bit Windows, Linux and Mac OS platforms are supported.

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), which should be cited if Multiwfn is used.

Official forum of Multiwfn (in Chinese):

Reporting bug, seeking help or providing suggestion, please contact Multiwfn developer via sobereva[at]



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.
stecue; Henry Rzepa; Théo Piechota Gonçalves; lip; Tsuyuki Masafumi; + - * /; Jingsi Cao; 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 and Sell-moe-kun in real world!