Hi, Tom I recommend a new feature for the calculation of thermochemical contributions.
The qRRHO treatment proposed by Grimme only applies to entropy. Recently, another paper (J. Comput. Chem., 44, 1807 (2023)) proved that using Grimme's scheme to calculate the enthalpy contribution will ensure the internal consistency and improve the quality of Gibbs free energies (ΔGr).
This approach can be easily realized by incorporating a few lines of code. For example:
where U_RROH is the internal energy from vibrational motion and w is calculated by (line 378 in autode.thermochemistry.igm.py):
w = 1.0 / (1.0 + (omega_0 / freq) ** alpha)
Hi, Tom I recommend a new feature for the calculation of thermochemical contributions. The qRRHO treatment proposed by Grimme only applies to entropy. Recently, another paper (J. Comput. Chem., 44, 1807 (2023)) proved that using Grimme's scheme to calculate the enthalpy contribution will ensure the internal consistency and improve the quality of Gibbs free energies (ΔGr).
This approach can be easily realized by incorporating a few lines of code. For example:
where
U_RROHis the internal energy from vibrational motion andwis calculated by (line 378 in autode.thermochemistry.igm.py):w = 1.0 / (1.0 + (omega_0 / freq) ** alpha)