Realization of Conceptual Density Functional Theory and Information‐Theoretic Approach in Multiwfn Program
Tian Lu, Qinxue Chen · 2022
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.