I want to analyse QTAIM of metal complexes, for AIM analysis using multiwfn and other programmes for topological analysis of HOMO-LUMO, Density and fukai function analysis.
Hope this could be useful
https://sites.google.com/site/orcainputlibrary/orbital-and-density-analysis
Much much easier. Simply convert your file .gbw file to .molden using(included in the orca library)
orca_2mkl $job -molden
Then use Molden2AIM. Very nice little script!
https://github.com/zorkzou/Molden2AIM
Using ORCA 3.0.2 and AIMAll here.
With neutral molecules the answer provided by Oleg works fine and can read the wfn file with AIMAll.
With anionic molecules the program AIMAll says there is a format error in the wfn file.
Using the answer given by Barend (converting .gbw to .molden, then using MOLDEN2AIM) produces a .wfn file readable by AIMAll.
Does anybody see a difference bewteen the generated wfn files? They represent the same system.
Regards.
The .wfn file directly generated by ORCA (via "aim" keyword or orca_2aim utility) is occasionally problematic, in addition, for current version, .wfn file cannot be generated when pseudopotential is used.
An ideal way of generating .wfn file is using e.g. "orca_2mkl test -molden" command to convert test.gbw to test.molden.input. Load this file into Multiwfn (http://sobereva.com/multiwfn), enter main function 100 and then subfunction 2, you will find options used to export the current wavefunction to various formats, such as .fch, .wfn, .wfx, .mwfn, the format is quite standard.
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