Multiwfn
Overview
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.
The binary 3.8(dev) version is installed on the CSF.
Restrictions on use
There are no restrictions on accessing this software on the CSF. However, please review the various T&Cs of the licence
- 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.
- 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.
- 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:
Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
Tian Lu, J. Chem. Phys., 161, 082503 (2024) - 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.
Set up procedure
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.
Load one of the following modulefiles:
module load apps/binapps/multiwfn /3.8 # GUI and command-line versions available
Running the application
Please do not run Multiwfn on the login node. Jobs should be submitted to the compute nodes via batch.
Serial batch job submission
Create a batch submission script (which will load the modulefile in the jobscript), for example:
Submit the jobscript using:
qsub scriptname
where scriptname is the name of your jobscript.
Parallel batch job submission
#!/bin/bash --login #$ -cwd # Job will run from the current directory # NO -V line - we load modulefiles in the jobscript #$ -pe smp.pe nocores ## or of you want to to access the amd nodes choose #$ -pe amd.pe ncores module load apps/binapps/multiwfn /3.8 Multiwfn inputfile -nt $NSLOTS args ... Supported arguments For convenience, there are a few arguments may be added when running Multiwfn via command line: • -nt: Number of threads for parallel calculation • -uf: Index of user-defined function • -silent: Run Multiwfn in silent mode • -set: Path of settings.ini For example Multiwfn COCl2.fch -nt 36 -set /pah/to/settings.ini -silent