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  • the way mrcc was invoked
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  • the output of build.mrcc
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Number of electrons in CCSDT module

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4 years 8 months ago #59 by hyungjun96
Dear Kallay,

When I have performed the test CCSDT ionization potential calculation for Hf atom according to your comments on the modification of fort.56 file, I can exactly reproduce the reported value in the article. (JCP, 2009, 130, 164108)
The reportd value is the difference between CCSD(T)/aVTZ-PP and CCSDT/aVTZ-PP, 0.10 kcal/mol.

I have already reported this situation to the molpro developers.

Could you report the error of the integral list to them, since I don't know about that issue in detail.

I really appreciate your kind explanation.

Yours sincerely,

-Hyungjun

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4 years 8 months ago #60 by kallay
Dear Hyungjun,
For Zr only the integrals over the MOs of the active space are passed over to mrcc, and the integrals over all the MOs (except for frozen orbitals) would be required.
For Hf you probably used Hartree-Fock orbitals, and that works fine. The interface should also work with MCSCF orbitals, but something is probably wrong if state averaging is used.

Best regards,
Mihaly Kallay

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4 years 8 months ago #61 by hyungjun96
Dear Kallay,

I understand the problem.
Actually I have used the averaged MO for Hf ionization potential calculation. I have to contact with the authors of JCP paper.

Yours sincerely,

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