Tuesday, September 18, 2018

computational chemistry - How to extract wavefunction from GAMESS output?


Is there a way to extract the molecular wavefunction from GAMESS output?



I know there are packages that can extract the eigenvalues or the exponents and show them as a table but that is not of much help as anyone can easily find those values in the output file by looking at the numbers.


What I am looking for is the complete wavefunction equation. Is there such a package or something available. Something like this simple extractor I have written for STO-3G (this is just a very primitive one that only works for small STO-3G outputs ) :


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Answer



I'm not too familiar with the input structure of GAMESS. But, I found and input in which you can find how to call the AIMPAC keyword GAMESS input with AIMPAC keyword and this is how wfn file looks like. In principle, when you indicate the AIMPAC keyword, the GAMESS itself print the wave function in a file with wfn extension at the same folder of the input/output.


After you get the wfn file, you have to integrate it with (I recommend) 1. AIMPAC or 2. MULTIWFN (Both are free).


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