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      Multiwfn: a multifunctional wavefunction analyzer.

      1 ,
      Journal of computational chemistry
      Wiley

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          Abstract

          Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.

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          Author and article information

          Journal
          J Comput Chem
          Journal of computational chemistry
          Wiley
          1096-987X
          0192-8651
          Feb 15 2012
          : 33
          : 5
          Affiliations
          [1 ] Department of chemistry and chemical engineer, School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, People's Republic of China. sobereva@sina.com
          Article
          10.1002/jcc.22885
          22162017
          bdabb39f-64d2-4937-b5c0-f98d8a0a3cf3
          Copyright © 2011 Wiley Periodicals, Inc.
          History

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