From owner-chemistry@ccl.net Tue Apr 12 05:00:01 2016
From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor- -fluor.quimica.uniovi.es" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: basis set augmented with bond-function
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Date: Tue, 12 Apr 2016 10:21:58 +0200
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Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor||fluor.quimica.uniovi.es]
On Mon, Apr 11, 2016 at 03:28:48PM +0000, Mehdi Esrafili m_esrafili~~yahoo.com wrote:
> I now understand what I should do. But, one thing more, how can get
> a good basis set (like aug-cc-pVTZ type) for the ghost atom?

Mehdi,

There is no such a thing. The bond basis function is an intent to provide
the basis set more flexibility. First yo need to clarify which property
interests you more, an use that property as your guidance in improving
the calculation. Then I suggest starting with a simple additional bond
floating function. A small basis designed for H looks right. You must
examine if sticking the extra basis in the middle of the bond is better
than moving the basis around. My advise is exploring first a very simple
molecule (H2, why not?) and design some simple rules for the property
in which you are working with.

The recipe is good sense of what is quantum chemistry after all.
You know, in the best of worlds we would be using extense exponential
functions and including a set of explicitely correlated (r_{12}
dependent) basis in a full CI calculation.

Good luck,
          Víctor Luaña
--
     .  .    "De la cuna a la tumba es una escuela, por eso lo que llamas
    / `' \    problemas son lecciones." -- Facundo Cabral, Cuna
   /(o)(o)\  "From the cradle to the grave life is a school, ..."
  /`. \/ .'\  "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
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! 
! Departamento de Química Física y Analítica ! 
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:   victor*|*fluor.quimica.uniovi.es   ! 
! phone: +34-985-103491  fax: +34-985-103125 ! 
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