| 12:10:59 PM PDT - Wed, Sep 2nd 2015 |
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Bob
You have just hit a bug.
As explained in the documentation, NWChem 6.5 does have vdw 3 parameters only for a restricted number of functionals -- and PBE96 is not one of them. Unfortunately, the code does not stops under the conditions just mentioned and keeps going, instead, with memory garbage used as vdw 3 parameters.
http://nwchemgit.github.io/index.php/Release65:Density_Functional_Theory_for_Molecules#DISP_...
Here is the patch needed to prevent this erroneous behavior
http://nwchemgit.github.io/images/Vdw3_nwchem65.patch.gz
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