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2.3 Files of Multiwfn

You will find following files after uncompressing Multiwfn package, only the bolded files are indispensable for running Multiwfn:

  • Multiwfn.exe (Windows) or Multiwfn (Linux/MacOS) : The executable file of Multiwfn.

  • libiomp5md.dll (Windows) : Intel OpenMP Runtime library.

  • settings.ini : All detailed parameters for running Multiwfn are recorded here, most of them do not need to be frequently modified. When booting up, Multiwfn will try to find and use this file in current folder, if it is not presented in current folder, the file in the path defined by "Multiwfnpath" environment variable will be used; if the file still cannot be found, default settings will be used instead. If you run Multiwfn via command line, you can also directly specify position of this file via "-set" argument, for example: Multiwfn test.wfn -set /sob/3.7/settings.ini.

The meanings of all parameters in settings.ini are not documented in this manual systematically, since they have already been commented in detail, only those important will be mentioned in this manual. I suggest you read through the settings.ini and find out the ones useful for you.

  • “examples” folder : Some useful files, scripts and the files involved in the examples of Chapter 4.

  • LICENSE.txt : The terms that all users must follow.

  • Multiwfn quick start.pdf : A short document lets new users immediately understand how to use Multiwfn to carry out very common tasks.

  • How to cite Multiwfn.pdf : Please properly cite Multiwfn according to this document.