Convergence problems with Au cluster

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Forum Vet

7:53:25 PM PST - Thu, Feb 9th 2017
Fix available
Alessandro, I managed to reproduce your failure with ifort 2017 Here is a patch that should fix this problem https://nwchemgit.github.io/download.php?f=Hfmke.patch.gz How to apply this patch? cd $NWCHEM_TOP wget https://nwchemgit.github.io/images/Hfmke.patch.gz gzip -d Hfmke.patch.gz patch -p0 < Hfmke.patch