DIRAC EOMIP-CCSD calculation mini-issue
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yanzhao lu
Jun 26, 2023, 11:03:08 PM6/26/23
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Dear Dirac experts,
Professor, I would like to ask you a small question about DIRAC EOMIP-CCSD calculations. In the EOMIP-CCSD calculations for At atoms using the Dirac-Coulomb-Gaunt Hamiltonian in combination with the dyall.cv3z basis set, the lowest electronic state (2P3/2) calculated on the (1/2)u and (3/2)u Irreducible representation is not degeneracy, whereas the X2Cmmf-Gaunt Hamiltonian gives the correct degeneracy result. On the other hand, the use of the Dirac-Coulomb Hamiltonian is also degeneracy, what is the reason for this? Could you please explain the reason? What should I do?
Best regards,
yanzhao
Professor, I would like to ask you a small question about DIRAC EOMIP-CCSD calculations. In the EOMIP-CCSD calculations for At atoms using the Dirac-Coulomb-Gaunt Hamiltonian in combination with the dyall.cv3z basis set, the lowest electronic state (2P3/2) calculated on the (1/2)u and (3/2)u Irreducible representation is not degeneracy, whereas the X2Cmmf-Gaunt Hamiltonian gives the correct degeneracy result. On the other hand, the use of the Dirac-Coulomb Hamiltonian is also degeneracy, what is the reason for this? Could you please explain the reason? What should I do?
Best regards,
yanzhao
Johann Pototschnig
Jun 29, 2023, 7:36:52 AM6/29/23
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Can you provide one of the other output files?
best,
Johann
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