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Problem in calculation of zfs using density functional theory

Posted: 31 Mar 2017, 13:49
by lopa
Hello!
I want to calculate zero field splitting using DFT, but could not specify the spin multiplicity. Hence, considering singlet geometry as default the job ends up giving nothing (as singlet doesn't have zfs).
For wave function calculations like MCSCF, CI; the keyword spin multiplicity is incorporated under configuration input section.
Is there any such provision implemented for DFT, as following the manual I couldn't find any.

Thank you in advance for any kind of help and suggestion.