How to get ZFS sub-levels for T1 state

Find answers or ask questions regarding Dalton calculations.
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Joined: 22 Sep 2014, 07:00
First name(s): Yong
Last name(s): Wu
Affiliation: Institute of Functional Material Chemistry
Country: China

How to get ZFS sub-levels for T1 state

Post by wuy069 » 24 Sep 2014, 09:39

Dear all,
I want to calculate the excitation energy of the three sublevels of T1 state considering spin-orbit coupling by Dalton program, and can someone give an example (.dal input file) of this?
Thanks very much!

PS: the reference "DOI: 10.1016/j.chemphys.2004.11.041" reported: the spin–orbit contribution to the splitting of the lowest triplet state has been estimated by the second-order perturbation theory using six excited states of each symmetry (three triplet and three singlet states).

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