× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

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

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3 months 1 week ago #820 by kallay
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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3 months 2 days ago #823 by bkwx97
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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3 months 2 days ago - 3 months 2 days ago #824 by Nike
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: 3 months 2 days ago by Nike.

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