Re: CCL:Quantum Biochemistry activities and meetings

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

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

<x-tad-smaller>––––––––––––––––––––––––––––––––––––––––––––
</x-tad-smaller><x-tad-bigger>dr. Marcel Swart
</x-tad-bigger><x-tad-smaller>
</x-tad-smaller><x-tad-smaller>Theoretische Chemie
Vrije Universiteit Amsterdam
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