As a test to understand how Firefly does compute and consider solvent effects the free energy of HF diatomic molecule has been calculated in gaseous state, water, and benzene to compare the results.
free energy of HF (gaseous) : -100.426656 - 18.394/2625.5 = -100.433662 H
free energy of HF (water): -100.433893 H
free energy of HF (benzene): -100.430009 H
we expected a larger difference between the values in water and benzene since HF is a highly polar molecule. I have attached the input/output files and I appreciate any comment to help us how to improve the results if it looks unwise in this state. Many Thanks
|This message contains the 50 kb attachment|
[ HF.zip ]