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From: Marcel Swart <m.swart [] few.vu.nl>
Subject: Re: CCL:Quantum Biochemistry activities and meetings
Date: Mon, 9 May 2005 09:57:13 +0200
To: may abdelghani <may01dz [] yahoo.fr>
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On May 8, 2005, at 12:16 PM, may abdelghani wrote:

> dear CCL's
> if we change the  frozen core electron for a given
> atom in the input files to optimize  a given geometry
> ander DFT calculation, will this affect the resultat.
> best regards

If using ADF, then not that much, see:

M. Swart, J.G. Snijders
"Accuracy of geometries: Influence of basis set,  exchange-correlation=20=

potential, inclusion of core electrons, and relativistic corrections"
Theor. Chem. Acc., 110 (2003), p. 34-41

=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel		+31-(0)20-5987619
Fax		+31-(0)20-5987629
E-mail	m.swart [] few.vu.nl
Web		http://www.few.vu.nl/~swart
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On May 8, 2005, at 12:16 PM, may abdelghani wrote:


<excerpt>dear CCL's

if we change the  frozen core electron for a given

atom in the input files to optimize  a given geometry

ander DFT calculation, will this affect the resultat.

best regards

</excerpt>

If using ADF, then not that much, see:


M. Swart, J.G. Snijders

"Accuracy of geometries: Influence of basis set,  exchange-correlation
potential, inclusion of core electrons, and relativistic corrections"

Theor. Chem. Acc., 110 (2003), p. 34-41


=
<fontfamily><param>Helvetica</param><x-tad-smaller>=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96

=
</x-tad-smaller></fontfamily><fontfamily><param>Papyrus</param><x-tad-bigg=
er>dr.
Marcel Swart

=
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er>

=
</x-tad-smaller></fontfamily><fontfamily><param>Osaka</param><x-tad-smalle=
r>Theoretische
Chemie

Vrije Universiteit Amsterdam

Faculteit der Exacte Wetenschappen


De Boelelaan 1083

1081 HV Amsterdam

The Netherlands


Tel		+31-(0)20-5987619

Fax		+31-(0)20-5987629

E-mail	m.swart [] few.vu.nl

Web		http://www.few.vu.nl/~swart

=
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