DFT Broken-symmetry for molecules with multiple unpaired electrons

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Forum Vet

1:29:00 PM PDT - Wed, Jul 29th 2015
I have just discovered that the CDFT implementation had a pretty problematic bug since version 6.3. I have found the fix for it, and the patch for 6.5 is available at http://nwchemgit.github.io/images/Cdft.patch.gz