#14 Update NWChem testfiles for 6.0

Unstable_(example)
closed
nobody
None
5
2013-09-20
2011-10-01
No

I have rerun the NWChem test calculations (methane.nwo and methanol.nwo were all I could find) using 6.0. There has been some repeated confusion about the rather strong language [1] in the output files when people were doing distribution copyright-audits, so having the output from the open-sourced NWChem clears that up.

I also included the input files I used as I did not find the original input files. The numerical differences in the output files appear to be numerical noise for methane.nwo. For methanol.nwo, the frequencies are slightly different, as 6.0 is using analytical second derivatives for the DFT code and I could not figure out how to force finite differences of analytical gradients. Nevertheless, they should be close enough in order to work as testfiles, assuming nothing else needs to be updated.

I had to gzip the diff as SF wouldn't allow it to be uploaded otherwise.

[1] \"This software (including any documentation) is being made available to you for your internal use only, solely for use in performance of work directly for the U.S. Federal Government or work under contracts with the U.S. Department of Energy or other U.S. Federal Government agencies.\"

Discussion

  • Geoff Hutchison

    Geoff Hutchison - 2013-09-20

    Sorry -- I didn't notice this patch because it was in the SF tracker, rather than GitHub or Gerrit. I've applied it now for what will become 1.1.1 and 1.2. Thanks!

     
  • Geoff Hutchison

    Geoff Hutchison - 2013-09-20
    • status: open --> closed
    • Group: --> Unstable_(example)
     

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