Parallel PES scan
Just Got Here
2:24:58 AM PDT - Sun, Aug 19th 2012
My question is very simple: is it possible to do a parallel PES scan in NWChem (using, for example, python code snipplets)?

Forum Vet
9:37:38 AM PDT - Mon, Aug 27th 2012
Yes it is, using our python layer.

See <nwchem-main-directory>/contrib/python . There you will find a pes_scan.py file contributed by Lev Gelb for doing exactly that.

Bert

Quote:Oseledets Aug 19th 9:24 am
My question is very simple: is it possible to do a parallel PES scan in NWChem (using, for example, python code snipplets)?


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