Multiwfn: A multifunctional wavefunction analyzer

Journal of Computational Chemistry - Tập 33 Số 5 - Trang 580-592 - 2012
Tian Lu1, Feiwu Chen1
1Department of chemistry and chemical engineer, School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, People's Republic of China

Tóm tắt

AbstractMultiwfn 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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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Thông tin xuất bản

Journal of Computational Chemistry

Tập 33 Số 5

580-592

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