NaN energies in DFT calculation with M06 family of functionals

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Forum Vet

10:46:00 PM PST - Tue, Jan 12th 2016
patch needed
Thanks for reporting this bug. A patch is now available. http://nwchemgit.github.io/download.php?f=Xccvs98.patch.gz To apply cd $NWCHEM_TOP wget http://nwchemgit.github.io/images/Xccvs98.patch.gz gzip -d Xccvs98.patch.gz patch -p0 < Xccvs98.patch cd src/nwdft/xc make cd ../.. make link More details at http://nwchemgit.github.io/index.php/Download#Patches_for_the_27746_revision_of_NWChem_6.6