VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)
https://vlachosgroup.github.io/pMuTT/
41 stars 23 forks source link

a6 parameter in Nasa polynomials incorrectly calculated when T_ref is above T_mid #226

Closed wittregr closed 1 year ago

wittregr commented 1 year ago

Version of pMuTT v1.4.3

The _fit_HoRT method in empirical.nasa incorrectly used the Nasa low and high coefficients when computing the NASA a6 coefficient resulting in an incorrect a6 coefficient when T_ref is greater than T_mid. The function needs to be rewritten to provide two cases: when T_ref is below T_mid and when T_ref is above T_mid.