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Re^2: Binding Energies for Receptor Ligand Systems

Thomas Patko
tpatko@gmail.com

Sorry to post too many times for one inquiry.

Is there is a good formalism to perform the zero point vibrational energy corrections with Firefly?  I assume that I must perform some kind of Hessian calculation on an optimized structure, correct?

Is it advisable to use a higher level of theory such as MP2 and a triple zeta basis set (with polarization and diffuse functions if necessary) to get thermodynamic energy differences that may have a reasonable correlation to experiment?

If so, what Firefly job options need to be employed to get such results?  

Thanks,

Thomas

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