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HSE-3c parameterization differs from reference #17

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TyBalduf opened this issue Oct 19, 2023 · 1 comment
Open

HSE-3c parameterization differs from reference #17

TyBalduf opened this issue Oct 19, 2023 · 1 comment
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@TyBalduf
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From the supporting information of the original HSE-3c paper (Phys. Chem. Chem. Phys., 2016,18, 15519-15523 DOI), the gCP parameters for HSE-3c should be:
sigma = 1.00000
eta = 1.40858
alpha = 0.29083
beta = 1.95260

In the code, slightly different values are used:

  p(1)=1.00000d0 ! sigma
  p(2)=1.32378d0 ! eta
  p(3)=0.28314d0 ! alpha
  p(4)=1.94527d0 ! beta

Is this a bug or some later update to the HSE-3c parameters?

@marcelmbn marcelmbn added the bug Something isn't working label Aug 27, 2024
@marcelmbn
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Probably same story here. @gasevic, let's update the parameters so that they are consistent over all programs and references.

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