def2 basis sets


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Hi Mark,

Thanks for reporting this issue. I just want to make two comments: First of all there is a difference between the basis sets provide by the Basis Set Exchange and the basis sets included in the internal library in that the Basis Set Exchange provides basis set in the NWChem input format. I.e. what the Basis Set Exchange provides is not meant to be put into the internal basis set library of NWChem. Hence the difference in the format. For specifying a basis set on the input please look at http://nwchemgit.github.io/index.php/Release62:Basis.

Second you are absolute right that one of the basis sets was missing. Of the 2 basis sets def2-svp and def2-sv(p) only one was provide with NWChem 6.3 and NWChem 6.1.1. The difference was that NWChem 6.1.1 shipped with def2-sv(p) and NWChem 6.3 shipped with def2-svp. I have made changes to the basis set files to fix this. You can get the correct file by running the following commands (provided of course that you have SVN installed):

   svn checkout https://svn.pnl.gov/svn/nwchem/trunk/src/basis/libraries baslib
cp baslib/def2-svp <where ever def2-svp lives in your nwchem installation>
rm -rf baslib

Please let me know if you have any further issues.