Subject: Re: CCL:Quantum Biochemistry activities and meetings

From: Marcel Swart <m.swart [] few.vu.nl>
Date: Mon, 9 May 2005 09:57:13 +0200

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

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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
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