[Wien] Thermal corrections

[Laurence Marks]

The prescription is "simple", exactly what you said. Of course this
means that (assuming that you are talking about bulk) you have to
calculate the phonon spectrum which is not that simple. There is the
"Phonon" code for doing this, or (cheaper although you might need to
do some work) ATAT, http://www.its.caltech.edu/~avdw/atat/ "should" do
it (I've never tried).

On Mon, Jan 12, 2009 at 10:34 AM, Patryk Zaleski-Ejgierd <pze at me.com> wrote:
> Dear Wien2k users,
>
> my name is Patryk, I am currenty working on the
> [A + B -> AB]  type of reaction.
>
> I do know, at least in theory, how to calculate
> the Total Energy Difference [\Delta E] at 0K.
>
> Now, what I do not know is, how to scale this
> [\Delta E] up to the room temperature to get the
> standard [\Delta H] or [\Delta G].
>
> To put it simple, I want [\Delta H] or [\Delta G] for
> the given reaction in the finite temperature, in this
> case say 20oC.
>
> It is doable? I can imagine that in order to do it,
> I'd have to calculate the vibrational spectra etc and
> perform a kind of thermal analysis [as in the
> case of molecular (gas phase) calculation]. It
> there a simple {or not} prescription for it ?
>
> Thank you. Patryk Z-E
> patryk at z-e.pl
> www.z-e.pl
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.