{"id":8301,"date":"2024-09-30T13:34:29","date_gmt":"2024-09-30T12:34:29","guid":{"rendered":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=8301"},"modified":"2026-03-11T10:02:13","modified_gmt":"2026-03-11T10:02:13","slug":"multiwfn","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/multiwfn\/","title":{"rendered":"Multiwfn"},"content":{"rendered":"

Overview<\/h2>\n

Multiwfn is a powerful program for realizing electronic wavefunction analysis, which is a key ingredient of quantum chemistry. Multiwfn is free, open-source, high-efficient, very user-friendly and flexible, it supports almost all of the most important wavefunction analysis methods.<\/p>\n

3.8(dev)<\/strong>, and 2026.2.2<\/strong> binaries are nstalled on the CSF.<\/p>\n

Restrictions on use<\/h2>\n

There are no restrictions on accessing this software on the CSF. However, please review the various T&Cs of the licence<\/p>\n

    \n
  1. 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.<\/li>\n
  2. 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.<\/li>\n
  3. If Multiwfn is utilized in your work, or your own code incorporated any part of Multiwfn code, at least the following original papers of Multiwfn MUST BE cited in main text of your paper or code:
    \nTian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
    \nTian Lu, J. Chem. Phys., 161, 082503 (2024)<\/li>\n
  4. 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.<\/li>\n<\/ol>\n

    Set up procedure<\/h2>\n

    We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings<\/abbr>.<\/p>\n

    Load one of the following modulefiles:<\/p>\n

    module load apps\/binapps\/multiwfn\/2026.2.2     # GUI and command-line versions available\r\nmodule load apps\/binapps\/multiwfn\/3.8      # GUI and command-line versions available\r\n<\/pre>\n
    Running the application<\/h2>\n
    Please do not run Multiwfn on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n
    Serial batch job submission<\/h3>\n
    Create a batch submission script (which will load the modulefile in the jobscript), for example:
    \nSubmit the jobscript using:<\/p>\n
    qsub scriptname<\/em><\/pre>\n
    where scriptname<\/em> is the name of your jobscript.<\/p>\n
    Parallel batch job submission<\/h3>\n
    #!\/bin\/bash --login\r\n\r\n#SBATCH -p multicore    # (or --partition=) Use the AMD 168-core jobs\r\n#SBATCH -n 16           # (or --ntasks=) Number of cores\r\n#SBATCH -t 4-0          # 4 day wallclock (max permitted is 7 days)## or of you want to to access the amd nodes choose\r\n \r\n\r\nmodule load apps\/binapps\/multiwfn\/2026.2.2\r\n\r\nMultiwfn inputfile<\/em> -nt $SLURM_NTASKS args ...<\/em>\r\n\r\nSupported arguments<\/strong>\r\nFor convenience, there are a few arguments may be added when running Multiwfn via\r\ncommand line:\r\n\u2022 -nt<\/strong>: Number of threads for parallel calculation\r\n\u2022 -uf<\/strong>: Index of user-defined function\r\n\u2022 -silent<\/strong>: Run Multiwfn in silent mode\r\n\u2022 -set<\/strong>: Path of settings.ini\r\n\r\nFor example\r\nMultiwfn COCl2.fch -nt 36 -set \/pah\/to\/settings.ini -silent\r\n<\/pre>\n
    Further info<\/h2>\n