A new method has been implemented but not tested yet due to no clear value of B_av parameter used in Q-Chem. Manual and the original paper were checked but could not see the value. The only way to find out this value is to use Q-Chem to calculations and compared against results calculated using two proposed values in OpenThermo. Step by step to do so:
- Do calculation with Q-Chem with frequency keyword to calculate vibrational frequency and thermochemical analysis
- Use output from Q-Chem to make Openthermo support Q-Chem
- Calculate thermal chemical properties using OpenThermo with two proposed values of B_av, and select the correct one by comparing thermal chemical properties obtained from OpenThermo with those from Q-Chem.
It will take some time to do so.
A new method has been implemented but not tested yet due to no clear value of B_av parameter used in Q-Chem. Manual and the original paper were checked but could not see the value. The only way to find out this value is to use Q-Chem to calculations and compared against results calculated using two proposed values in OpenThermo. Step by step to do so:
It will take some time to do so.