Implementation of PBE0 functional in NWCHEM

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10:52:25 AM PDT - Wed, Jul 24th 2013
Agreement to 5 digits
Guillaume, I have tried the calculation myself on both codes and I am getting a 5 digits agreement on the total energy of -128.78985 hartrees NWChem output file (input echeod at the top) http://nwchemgit.github.io/images/Ne.nwout Molpro input file http://nwchemgit.github.io/images/Ne_molproinput.nw