[molpro-user] Molpro-user Digest, Vol 29, Issue 3

[afshan mohajeri]

The Hartree-Fock total energy is the sum of different terms such as kinetic,
Coluomb and exchamge enrgies. In fact I would like to compute the exchenge
energy contribution in total HF energy.
I can do this calculation and compute the exchange energy for DFT
calculations, but how we can get the exchange energy in SCF ?

On Thu, Dec 2, 2010 at 3:30 PM, <molpro-user-request at molpro.net> wrote:

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>   1. Re: Hartree Fock exchange (Gerald Knizia)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Thu, 2 Dec 2010 11:53:07 +0100
> From: Gerald Knizia <knizia at theochem.uni-stuttgart.de>
> Subject: Re: [molpro-user] Hartree Fock exchange
> To: molpro-user at molpro.net
> Cc: afshan mohajeri <mohajeriaf at gmail.com>
> Message-ID: <201012021153.08088.knizia at theochem.uni-stuttgart.de>
> Content-Type: text/plain;  charset="iso-8859-1"
>
> On Wednesday 01 December 2010 11:30, afshan mohajeri wrote:
> > I am a molpro user who want to compute the Hartree-Fock exhange enrgy.
> > In fact I want to know which keywork or HF option gives the HF-exchange
> > energy?
>
> What exactly do you mean by Hartree-Fock exchange energy? There is a
> exchange
> matrix, which is part of the Fock matrix. But I don't think the HF program
> calculates isolated exchange energies, as they cannot really be separated
> from the other electronic contributions. Maybe if we could help you further
> if you told us what you are up to.
>
> That being said, you can probably calculate energy contributions like tr(d
> *
> k) (with d the 1-RDM and k the exchange matrix) anyway using the matrop
> program (``Matrix operations'' in the manual).
> --
> Gerald Knizia
>
>
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> End of Molpro-user Digest, Vol 29, Issue 3
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