Problem in calculation of zfs using density functional theory

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lopa
Posts: 9
Joined: 28 Apr 2016, 08:05
First name(s): Lopa
Last name(s): Paul
Affiliation: University of Calcutta
Country: India

Problem in calculation of zfs using density functional theory

Post by lopa » 31 Mar 2017, 13:49

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.

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