How to do an unrestrained dft calculation

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10:37:54 AM PDT - Fri, Oct 21st 2011
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?

9:55:05 AM PDT - Mon, Oct 31st 2011
Open-shell DFT will be by default unrestricted. You can always set odft in the dft block, see http://nwchemgit.github.io/index.php/Density_Functional_Theory_for_Molecules#ODFT_and_MULT_-... Bert Quote:Neil Oct 21st 5:37 pm 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?