• 第8屆量子化學波函數分析與Multiwfn程序培訓班將于2023年7月21~25日于北京舉辦。報名現已開始,請點擊此鏈接查看,非常歡迎參加!

    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 (盧天) at Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com, 北京科音自然科學研究中心). 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 Chem., 33, 580-592 (2012) (corresponding to the very old, completely out-of-date version 2.1.2).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 (http://www.shanxitv.org/wfnbbs), 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如何快速入門?馬上看這兩篇文章:《Multiwfn入門tips》、《Multiwfn FAQ
    有問題怎么求助?快到Multiwfn中文論壇發帖:http://bbs.keinsci.com/wfn



    Citation

    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.

     

    Introduction


    Acknowledgement

    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 Gon?alves; 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 (肖富貴); 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!

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