Realization of Conceptual Density Functional Theory and Information‐Theoretic Approach in Multiwfn Program

Chapter 31 Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in Multiwfn Program Tian Lu, Tian Lu Beijing Kein Research Center for Natural Sciences, 11-1-301, Nanli 4th Yard, Sanjianfang, Beijing, 100024 P. R. ChinaSearch for more papers by this authorQinxue Chen, Qinxue Chen Beijing Kein Research Center for Natural Sciences, 11-1-301, Nanli 4th Yard, Sanjianfang, Beijing, 100024 P. R. ChinaSearch for more papers by this author Tian Lu, Tian Lu Beijing Kein Research Center for Natural Sciences, 11-1-301, Nanli 4th Yard, Sanjianfang, Beijing, 100024 P. R. ChinaSearch for more papers by this authorQinxue Chen, Qinxue Chen Beijing Kein Research Center for Natural Sciences, 11-1-301, Nanli 4th Yard, Sanjianfang, Beijing, 100024 P. R. ChinaSearch for more papers by this author Book Editor(s):Shubin Liu, Shubin Liu University of North Carolina, Research Computing Center, 211 Manning Drive, CB# 3420 North Carolina, United StatesSearch for more papers by this author First published: 15 April 2022 https://doi.org/10.1002/9783527829941.ch31 AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Summary Multiwfn is an open-source, freely available post-processing software aiming for analyzing the electronic structure of molecular systems. Electronic wave function produced by most mainstream quantum chemistry programs can be processed. Performing analysis of conceptual density functional theory (CDFT) is one of the important applications of Multiwfn. In this code, users can conveniently investigate various real space functions and quantities defined in the framework of CDFT to shed light on molecular reactivity and predict favorable reactive sites. In this chapter, the capacity and implementation of the relevant functions will be briefly introduced. The information-theoretic approach (ITA) developed by Shubin Liu and co-workers has received more and more attention in recent years due to its unique value in understanding molecular properties and chemical reactions. Multiwfn has supported calculating various ITA quantities; the feature of relevant codes will also be mentioned in this chapter. We expect that the flexible, efficient, and easy-to-use Multiwfn program will further popularize the highly valuable CDFT and ITA methods and enable more chemists to apply them to practical chemical problems and gain a deeper insight. Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory, Volume 2 RelatedInformation