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eljost / thermoanalysis

Stand-alone thermochemistry in python for ORCA and Gaussian.
GNU General Public License v3.0
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Different vibrational partition function #4

Closed eljost closed 2 years ago

eljost commented 2 years ago

Given the fact that QRRHO is the default, the appropriate partition function should be used. It seems it is given in 10.1063/5.0061187, Eq. (7). The hindered rotor Q is found also in 10.1063/1.475616 Eq. (17).

eljost commented 2 years ago

Implemented in 0f5bd8f.