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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
The text was updated successfully, but these errors were encountered:
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
The text was updated successfully, but these errors were encountered: