Dear Mr./Mrs. Kan,

On May 18, 2005, at 2:32 PM, YH KAN wrote:

> Dear all,
>
> I am interesting in doing some bond analysis with EDA method. The
> bond dissociation energy(detaE=-D(e)) between two fragments is
> partitioned into the two major components detaE(prep) and detaE(int).
> The interaction energy detaE(int) can be divided into three main
> compenents(electrostatic interaction energy,Pauli energy and orbital
> interaction term) which can be find directly from ADF outfile. But I
> am unable to find any information about the prep energy from ADF
> results, so I am asking for your help.

the preparation energy is the energy needed to bring the fragments from
their equilibrium geometry to the dimer geometry; schematically:

Eprep = SUM,i( E(i)dimer - E(i)equil )

where E(i)dimer is the energy of (isolated!) fragment i in the dimer
geometry,
and E(i)equil the energy of fragment i in its equilibrium geometry.

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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
Fax +31-(0)20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2005-05-18 14:47:05