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Strange scf convergence between CCSDT and CCSD(T) scf for Iron

  • kallay
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  • Mihaly Kallay
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4 years 8 months ago #820 by kallay
Replied by kallay on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
With the following keyword combination, I am getting an ROHF energy which is very close to yours, but I cannot exactly reproduce it. Is your occupation correct?

scfdamp=0.5
scflshift=0.5
scfiguess=core
Best regards,
Mihaly Kallay

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  • bkwx97
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4 years 8 months ago #823 by bkwx97
Replied by bkwx97 on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
I talked to our collaborator. The term symbol for this species hasn't been determined. He suggested a possible other state and I'm running that now.

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4 years 8 months ago - 4 years 8 months ago #824 by Nike
Replied by Nike on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
Dear User,

The term symbol for this species hasn't been determined.


Are you still talking about europium?
The ground state is an octuplet S state (spin = 7/2 and multiplicity = 8 ).

The reference is here: W. C. Martin, R. Zalubas, and L. Hagan, Atomic Energy Levels - The Rare Earth Elements, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. (U.S.) 60 (1978). Wavelengths for which this reference is given are calculated from the energy levels.
Last edit: 4 years 8 months ago by Nike.

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