xyzzz987 # Free Energy Calculation with DMol3

Dear All,

I am using DMol3 to calculate the electronic structure of big molecules. I need to calculated the free energy accurately.I know that in DMol3 after the frequency calculation, a list of thermodynamics properties will be shown including the free energy. I just wonder if this free energy (G) is already corrected with ZPVE (zero point vibration energy) and its summation with total energy gives the ZPVE corrected free energy comparable to experimental results.

Thanks for your help.

I am using DMol3 to calculate the electronic structure of big molecules. I need to calculated the free energy accurately.I know that in DMol3 after the frequency calculation, a list of thermodynamics properties will be shown including the free energy. I just wonder if this free energy (G) is already corrected with ZPVE (zero point vibration energy) and its summation with total energy gives the ZPVE corrected free energy comparable to experimental results.

Thanks for your help.

Carsten (Accelrys)At least in Materials Studio 2017R2 this is printed for the relevant tables in the *.outmol file:

(ZPVE is included)

In the Calculating the free energies of chemical reactions tutorial we have:

All these quantities include the zero-point vibrational energy (ZPVE).