From owner-chemistry@ccl.net Tue Mar 10 10:41:00 2015
From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor++fluor.quimica.uniovi.es" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL:G: modeling crystal by gaussian
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Date: Tue, 10 Mar 2015 14:29:38 +0100
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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
--
     .  .    "The hardest part in solving a problem is recognizing
    / `' \   its existence. Learning the causes CAN be the road to
   /(o)(o)\  the solution."
  /`. \/ .'\          -- ¿?
 /   '`'`   \ "Lo mediocre es peor que lo bueno, pero también es peor
 |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
 |  |'`'`|  | actitud"
  \/`'`'`'\/          -- Jorge Wasenberg, 2015
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! Departamento de Química Física y Analítica ! good, but it is also
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