CCSD(T) energy calculation

Maksim Shundalau

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Feb 2, 2021, 1:51:40 PM2/2/21

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Dear Dirac experts,

I'm trying to calculate low-lying terms of BeF molecule at the
FCCCSD(T) level of theory using (0,1) sector. But I cannot activate
triples correction:

MP2 energy calculation : Completed, restartable
CCSD energy calculation : On menu but not yet called
CCSD(T) energy calculation : On menu but not yet called
CCSD(T) energy calculation : Never asked for

Overview of calculated energies
@ SCF energy : -113.873329951951746
@ MP2 correlation energy : 0.000000000000000
@ CCSD correlation energy : -0.218411610594803
@ 4th order triples correction : 0.000000000000000
@ 5th order triples (T) correction : 0.000000000000000
@ 5th order triples -T correction : 0.000000000000000
@ Total MP2 energy : -113.873329951951746
@ Total CCSD energy : -114.091741562546545
@ Total CCSD+T energy : -114.091741562546545
@ Total CCSD(T) energy : -114.091741562546545
@ Total CCSD-T energy : -114.091741562546545

Could you please explain where I am wrong?

bef_bef.out

Andre Gomes

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Feb 2, 2021, 3:35:53 PM2/2/21

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Dear Maksim,

(T) is not implemented for Fock-space CC.

Best regards,

Andre

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Maksim Shundalau

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Feb 3, 2021, 8:03:54 AM2/3/21

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Dear Andre,

Thank you so much.

Sincerely yours,

Maksim.

вторник, 2 февраля 2021 г. в 23:35:53 UTC+3, Andre Gomes:

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