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Multiwfn

– A Multifunctional Wavefunction Analyzer –

Multiwfn

Software Manual

with tutorials and abundant examples in Chapter 4

Official website: http://sobereva.com/multiwfn

Tian Lu

sobereva@sina.com

Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com)

ALL USERS MUST READ

  1. Please feel free to ask questions about using Multiwfn by posting topic on Multiwfn English forum (http://sobereva.com/wfnbbs) or Multiwfn Chinese forum (http://bbs.keinsci.com/wfn)! I am always willing to provide as much help as I can for any Multiwfn user!!! `\(^∇^)/`

  2. To very quickly understand how to use Multiwfn to carry out very common tasks, please check "Multiwfn quick start.pdf" in the Multiwfn binary package.

  3. The BEST way to get started is reading through Chapter 1, Sections 2.1~2.5 of Chapter 2, and then follow the tutorials in Chapter 4. After that if you want to learn more about theoretical backgrounds and details of Multiwfn, then read Section 2.6~2.8 of Chapter 2 and Chapter 3. Note that the tutorials and examples given in Chapter 4 only cover most important and frequently used functions rather than all functions of Multiwfn.

  4. Different functions of Multiwfn require different types of input file, please carefully read Section 2.5 for explanation.

  5. Usually Multiwfn runs in interactive mode, however Multiwfn can also be run in command-line mode, and it is very convenient to write shell script to make Multiwfn deal with a large number of input files. See Sections 5.2 and 5.3 for detail.

  6. If you do not know how to copy the output of Multiwfn from command-line window to a plain text file, consult Section 5.4. If you do not know how to enlarge screen buffer size of command-line window of Windows system, consult Section 5.5.

  7. If error “No executable for file l1.exe” appears in screen when Multiwfn is invoking Gaussian, you should set up Gaussian environment variable first. For Windows version, you can refer Appendix 1. (Note: Most functions in Multiwfn DO NOT require Gaussian installed on your local machine)

  8. The so-called “current folder” in this manual and in prompts of Multiwfn refers to the path where you are invoking Multiwfn. If you boot up Multiwfn by clicking the icon of executable file in Windows platform, the “current folder” is the folder containing Multiwfn executable file. In the case of command-line mode, if you are in “D:\study\” directory when invoking Multiwfn, then “D:\study\” is “current directory”.

  9. Please frequently check Multiwfn website and update the program to the latest version. Multiwfn is always in active development, useful new functions are frequently added, bugs are continuously fixed and efficiency is continuously improved.

Linux and MacOS USERS MUST READ

  1. If you are new to Multiwfn, using Windows version is highly recommended, since this version of Multiwfn is more stable than others, the appearance of GUI has the best effect, and you do not need to set up your system.

  2. See Section 2.1.2 and 2.1.3 on how to install Linux and Mac OS versions of Multiwfn, respectively.

  3. Transparent style does not work when showing isosurfaces in GUI window. But if you choose to save the graph as image file, the transparent isosurfaces can be rendered normally in the resulting graphical file.

  4. Using Mac OS version is deprecated, some functions may not work normally.