Multiwfn: A multifunctional wavefunction analyzer
- 8 December 2011
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 33 (5), 580-592
- https://doi.org/10.1002/jcc.22885
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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011This publication has 80 references indexed in Scilit:
- Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energiesJournal of Molecular Modeling, 2010
- CheckDen, a program to compute quantum molecular properties on spatial gridsJournal of Molecular Graphics and Modelling, 2009
- What Is an Atom in a Molecule?The Journal of Physical Chemistry A, 2005
- Update of the AIM2000‐Program for atoms in moleculesJournal of Computational Chemistry, 2002
- The fundamental nature and role of the electrostatic potential in atoms and moleculesTheoretical Chemistry Accounts, 2002
- Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF)Journal of Molecular Structure: THEOCHEM, 1994
- A simple measure of electron localization in atomic and molecular systemsThe Journal of Chemical Physics, 1990
- Spatial localization of the electronic pair and number distributions in moleculesJournal of the American Chemical Society, 1975
- Aspects of the Localizability of Electrons in Atoms and Molecules: Loge Theory and Related MethodsPublished by Elsevier BV ,1972
- A Mathematical Theory of CommunicationBell System Technical Journal, 1948