release.notes.6.8.1

NWChem Version 6.8.1 Release Notes

NWChem is now available on Github at
https://github.com/nwchemgit/nwchem

New User Manual wiki pages at
https://github.com/nwchemgit/nwchem/wiki

NWChem 6.8.1 is released as open-source under the ECL 2.0 license.

NWChem 6.8.1 will be released with the latest Global Arrays Toolkit (v5.6.3).

The  6.8.1 release is a maintenance release containing fixes/enhancements for the NWChem 6.8 tree

NEW FUNCTIONALITY 

   N/A
   

BUG FIXES/ENHANCEMENTS

    * multiple fixes for moldenfile property
     https://github.com/nwchemgit/nwchem/issues/7

    * fixed Langevin bug and add frequency calculations within qmd
      https://github.com/nwchemgit/nwchem/issues/14

    * introduced "huge" grid to address hessian problems with diffuse functions

    * ifort 17 needed for compiling offloading code on KNC 
      https://github.com/nwchemgit/nwchem/issues/15