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 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? |