CCL:G: modeling crystal by gaussian

 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal
 [victor(0)fluor.quimica.uniovi.es]
 On Tue, Mar 10, 2015 at 04:28:47PM +0530, partha kundu partha1kundu]|[gmail.com
 wrote:
 > Dear All,
 > While modeling a crystal structure by Gaussian we neglect the periodic
 > boundary condition. How far the model is successful in predicting the
 > property of the solid? What are its limitation?
 > Partha P. Kundu
 Partha,
 1) What do you mean by neglect the PBC (periodic boundary condition)?
 2) I never used gaussian to study a crystal, given the large number of
    available solid state codes (crystal, wien2k, quantum espresso, elk,
    adf, vasp,  ...).
 3) However, gaussian uses the PBC model to study crystals, if I
    understand correctly.
 4) If you mean that the crystal is assumed to be infinite and the
    surface is not considered, then you have your answer and you have
    the main limitations of the PBC: the surface properties.
 5) Of course, gaussian has other technical limitattions and that's
    the main reason why gaussian is not much used in the study of solids.
 Regards,
         Víctor Luaña
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