Help understanding file structure of NWChem


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Quote:Wdlaidig Sep 29th 11:08 am
Hi,

I am trying to understand what the files contain and when they are updated in the permanent directory so that I can run timing tests on NWChem (and have it run the same the same multiple times). Though I have figured out from the documenmtation some of what I want to know is there a summary page describing the filenames, what they contain, how/when they are modified and how they effect restart? For example, *.drv.hess, *.hess, *.db, *.movecs, *.nmodes, *.fd_ddipole?

Thanks,
Bill


Bill
We do not really have a documentation page that describes the file uses in NWChem. We will try to create one soon.
Thanks for pointing this out.

Cheers, Edo