From NWChem
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| 10:37:54 AM PDT - Fri, Oct 21st 2011 |
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What I have to give in dft directive to force NWChem to do an unrestrained dft calculation?
Do I have to provide how many alpha and beta orbitals, or NWChem can do I automatic?
For a system with odd number of electrons, NWChem does what kind of dft, restrained or unrestrained one?
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| 9:55:05 AM PDT - Mon, Oct 31st 2011 |
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Open-shell DFT will be by default unrestricted. You can always set odft in the dft block, see http://www.nwchem-sw.org/index.php/Density_Functional_Theory_for_Molecules#ODFT_and_MULT_-...
Bert
Quote:Neil Oct 21st 5:37 pmWhat I have to give in dft directive to force NWChem to do an unrestrained dft calculation?
Do I have to provide how many alpha and beta orbitals, or NWChem can do I automatic?
For a system with odd number of electrons, NWChem does what kind of dft, restrained or unrestrained one? |
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