Multiwfn: A multifunctional wavefunction analyzer

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. 


Reference: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.22885


LICENSE INFORMATION: To download and use Multiwfn, you are required to read and agree the following terms:
(a) Currently Multiwfn is free of charge and open-source for both academic and commerical usages, anyone is allowed to freely distribute the original or their modified Multiwfn codes to others.
(b) Multiwfn can be distributed as a free component of commercial code. Selling modified version of Multiwfn may also be granted, however, obtaining prior consent from the original author of Multiwfn (Tian Lu) is needed.
(c) If Multiwfn is utilized in your work, or your own code incorporated any part of Multiwfn code, at least the original paper of Multiwfn MUST BE cited in your work or code: Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012).
(d) There is no warranty of correctness of the results produced by Multiwfn, the author of Multiwfn does not hold responsibility in any way for any consequences arising from the use of the Multiwfn.

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Development version: 3.6(dev) Last update: 2019-Mar-1

• Windows 64bit executable file: Multiwfn_3.6_dev_bin_win64.rar
• Windows 32bit executable file: Multiwfn_3.6_dev_bin_win32.rar (DO NOT use this if you are using 64bit Windows! Incompatible with WinXP)
• Linux 64bit executable file: Multiwfn_3.6_dev_bin_Linux.zip
• Linux 64bit source code: Multiwfn_3.6_dev_src_Linux.zip
• Manual: Multiwfn_3.6(dev).pdf

Latest formal version: 3.5　　Release date: 2018-Apr-6

Note: Custom operation feature and sum-of-states calculation function in version 3.5 are known to have severe bug, please use version 3.6(dev) instead.
• Manual (with abundant examples/tutorials in Chapter 4)
  • Multiwfn_3.5.pdf
• Executable file
  • Windows 64bit: Multiwfn_3.5_bin_Win64.rar
    Windows 32bit: Multiwfn_3.5_bin_Win32.rar
  • Linux 64bit (full version): Multiwfn_3.5_bin_Linux.zip
    Linux 64bit (noGUI verison): Multiwfn_3.5_bin_Linux_noGUI.zipNote: noGUI version does not require any graphical library installed on the system, at the cost of loss of all graph-related functionalities
  • Mac OS 64bit: Multiwfn_3.5_bin_Mac.zip
• Source code (including all files needed for compiling Multiwfn by Intel Fortran compiler)
  • Windows 64bit: Multiwfn_3.5_src_Win64.rar
  • Linux 64bit: Multiwfn_3.5_src_Linux.zip
  • Mac OS 64bit: Multiwfn_3.5_src_Mac.zip

To download older versions, please access this netdisk link: http://pan.baidu.com/s/1dFgeghF

gMultiwfn (https://github.com/stecue/gMultiwfn): This is an unoffical linux version of Multiwfn noGUI version, it is currently maintained by a Multiwfn user stecue. This version may be not as efficient and stable as official version, but can be installed via a simple yum command and be compiled via gfortran.

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Citing Multiwfn

This original paper of Multiwfn must be cited if Multiwfn is used in your work:

Tian Lu, Feiwu Chen, Multiwfn: A multifunctional wavefunction analyzer, J. Comput. Chem., 33, 580-592 (2012)
http://onlinelibrary.wiley.com/doi/10.1002/jcc.22885/abstract

In addition, simultaneously citing my related works, as shown below, is highly recommended when corresponding function of Multiwfn is involved in your study:

• Quantitative molecular surface analysis module: Tian Lu, Feiwu Chen, J. Mol. Graph. Model., 38, 314-323 (2012) http://linkinghub.elsevier.com/retrieve/pii/S1093326312000903 (This paper describes theory and algorithm details of this module)
• Orbital composition analysis module: Tian Lu, Feiwu Chen, Calculation of Molecular Orbital Composition, Acta Chim. Sinica, 69, 2393-2406 (2011) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract340458.shtml (This paper carefully introduced and compared different methods for evaluating molecular orbital composition)
• Charge decomposition analysis (CDA)module: Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4, 111-124 (2015)http://dx.doi.org/10.12677/JAPC.2015.44013 (The generalized CDA method implemented in Multiwfn is introduced in this paper)
• Population analysis module: Tian Lu, Feiwu Chen, Acta Phys.-Chim. Sin., 28, 1-18 (2012)http://www.whxb.pku.edu.cn/CN/abstract/abstract27818.shtml (This paper briefly introduced and carefully compared twelves most popular methods for evaluating atomic charges)

Reference: http://sobereva.com/multiwfn/