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#1 2021-08-06 11:33:14

andrewshyichuk
Member
Registered: 2020-02-13
Posts: 45

Atomic term symbols from embedded cluster calculations

Dear Users,

I run some calculations involving Pr3+ ion in an AIMP embedding. The molecule is PrO6.

Is there a way to obtain atomic term symbols for every RASSCF root (an external code maybe)?

The orbitals of interest are mostly Pr 4f (albeit with some admixture of oxygen orbitals), and thus can be considered atomic-like.

Thanks.
Andrew

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