[Wien] Heat Capacity

[Gavin Abo]

As far as I know, not with the current versions (13.1 or later) of Wien2k.

Maybe with the next release 
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10640.html]?

Unfortunately, the next version is apparently taking longer than 
originally estimated 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10648.html], 
so we are patiently waiting for it to become available.

However, if you search the internet, you should find that Wien2k is used 
in conjunction with the Gibbs software 
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10641.html].

If you see the Gibb2 documentation 
[http://azufre.quimica.uniovi.es/software.html#gibbs2], you can see that 
it has:

------------------------------------------------------------------------
The calculated properties are:
...
11:Cv(J/molK) *Constant volume heat capacity*, Cv = (dU/dT)_V = Cv_vib + 
Cv_el +...
...
19:Cp(J/molK) *Constant pressure heat capacity*, Cp = (dH/dT)_p = C_v * 
(1+ alpha * gamma * T).
------------------------------------------------------------------------

On 7/25/2014 2:35 AM, MAHDI SALMANI HIRMAND wrote:
> Dear Prof. Blaha,
> Is it possible to calculate Heat Capacity at constant pressure or volume with WIEN2k package?
> Your's,
> Mahdi

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