EOM-CC calculation from interface to DIRAC

  • wangf44
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7 years 9 months ago #273 by wangf44
Is it possible that EOM-CC calculations can be carried out using Dirac-Coulomb Hamiltonian from interface to DIRAC?

with best regards,

Fan Wang

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  • kallay
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7 years 9 months ago #274 by kallay
Replied by kallay on topic EOM-CC calculation from interface to DIRAC
Dear Fan,
Yes, it is. You should prepare a Dirac input for a ground-state CCSD calculation with DC Hamiltonian, run Dirac and the interface program as described in the manual, prepare an mrcc input for an EOM-CC calculation, and run dmrcc.

Best regards,
Mihaly Kallay

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  • wangf44
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7 years 9 months ago #275 by wangf44
Replied by wangf44 on topic EOM-CC calculation from interface to DIRAC
That would be wonderful! I will be able to compare my EOM-SOC-CCSD results with those using DIRAC and MRCC. Just we still have some problem interfacing DIRAC and MRCC. We will turn to you if we could not work it out. Thank!

Fan

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