From NWChem
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| 1:21:00 PM PDT - Mon, Aug 8th 2011 |
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Hi,
the manual seems to suggest that it is the possible to do either spin-free or spin-orbit ZORA calcs. Are there some extra keywords to chose which is done?
Secondly, is it normal that the is no "obviously" relativistic output, ie it should print DFT energies, not ZORA-DFT energies. (It has made a *.zora_sf file).
Cheers,
Dan
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