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Identical Energies for Basis Sets aV6Z-MOLP and aV6Z-FELLER in GENBAS File #11

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JaafarMehrez opened this issue Mar 26, 2024 · 0 comments

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@JaafarMehrez
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I have encountered an issue while running calculations with the CFOUR software. Specifically, I have noticed that the energies obtained using the basis sets aV6Z-MOLP and aV6Z-FELLER from the GENBAS file are identical. Upon inspection of the corresponding entries for these basis sets in the GENBAS file, I have found that the numerical values are the same.

Actual Result:
The energies obtained for both the aV6Z-MOLP and aV6Z-FELLER basis sets in the GENBAS file are identical, indicating a potential issue with the basis set definitions or data.

aV6Z-MOLP
ROHF-CCSD(T) -74.812378289532333
ROHF-CCSDT -74.812378289532333
CCSD -74.998256252000
CCSD(T) -75.002462371903
CCSDT -75.00273152395414

aV6Z-FELLER
ROHF-CCSD(T) -74.812378289532333
ROHF-CCSDT -74.812378289532333
CCSD -74.998256252000
CCSD(T) -75.002462371903
CCSDT -75.00273152395414

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