rodft and range separated-functional


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Forum Regular
6:13:53 PM PDT - Thu, May 23rd 2013
Fixed
The implementation of the CAM code always assumed a closed shell case was being run when the ROKS code was invoked. A patch for this problem can be found at:

http://nwchemgit.github.io/index.php/File:Roks.patch.gz

You can apply this patch to the nwchem-6.3 source code using the program by running

  cd nwchem-6.3

  gzip -d Roks.patch.gz

  patch -p0 < Roks.patch

  cd src

  make

Let me know if you have any problems.