entropy calculations
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Babeusz
entropy calculations
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?
Last edited by Babeusz on Tue Aug 02, 2011 12:57 pm, edited 1 time in total.
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kambiz
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- Joined: Tue Oct 12, 2010 11:10 pm
entropy calculations
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
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
Last edited by kambiz on Wed Aug 03, 2011 7:09 am, edited 1 time in total.