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Added rr-ho interpolation for heat capacity in thermo.f90 #644

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merged 1 commit into from
Jun 13, 2022

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pprcht
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@pprcht pprcht commented Jun 10, 2022

The RR-HO interpolation is performed for Svib (https://doi.org/10.1002/chem.201200497).
As per communication with S.G., the same type of interpolation should also be conducted for Cp.
This implementation does that. Only a very minor change that doesn't affect anything else.
For --sthr 0 the "original" Cp without interpolation is correctly recovered.

Signed-off-by: Philipp Pracht <pracht@pc.rwth-aachen.de>
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Thanks for sharing.

@awvwgk awvwgk added the enhancement New feature or request label Jun 10, 2022
@awvwgk awvwgk added this to the v6.5.1 milestone Jun 10, 2022
@awvwgk awvwgk merged commit aab8fb7 into grimme-lab:main Jun 13, 2022
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