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entropy calculations

Posted: Tue Aug 02, 2011 12:57 pm
by Babeusz
I would be grateful if somebody could answer this question: Is VASP capable of doing "Hessian" runs in order to estimate differences in heat capacities and thus standard entropies? If yes, how to do it technically?

entropy calculations

Posted: Wed Aug 03, 2011 7:09 am
by kambiz
Hi,

If you want thermodynamic properties such as, Cp , S, E ... , run vibrational frequencies for your system, and then use those vibrational frequencies to calculate the properties using Statistical thermodynamics.

Cheers