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ep correlation is not evaluated if basis set centers are not equal #78

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fsmoncadaa opened this issue May 14, 2024 · 0 comments
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@fsmoncadaa
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If proton and electron basis sets are not centered in the same point, the electron-proton correlation is not evaluated

This input gives E-/H_1 Corr. energy = 0.000000000000
GEOMETRY
e-(F) CC-PVDZ 0.00 0.00 -2.18021
e-(H) NAKAI-CC-PVTZ 0.00 0.00 0.00
F dirac 0.00 0.00 -2.18021
H_1 DZSPDN 0.00 0.00 0.00000001
END GEOMETRY

TASKS
method = "RKS"
END TASKS

CONTROL
electronExchangeCorrelationFunctional="B3LYP"
nuclearElectronCorrelationFunctional="epc17-2"
units="BOHRS"
integralStorage="MEMORY"
END CONTROL

it should be
E-/H_1 Corr. energy = -0.027995238193

@jacharrym jacharrym added the enhancement New feature or request label Aug 30, 2024
@fsmoncadaa fsmoncadaa added bug Something isn't working and removed enhancement New feature or request labels Nov 28, 2024
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