| 2:31:14 PM PDT - Thu, Aug 22nd 2013 |
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Hi Shahab,
Take a look at the description of the occup block in the DFT documentation for NWChem 6.3.
http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#OCCUP...
This can be only be used for single point energy calculations (i.e. you cannot perform geometry optimizations with this turned on because MO ordering can change if the geometry changes)
Let us know if you have further questions.
Best regards,
-Niri
niri.govind@pnl.gov
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