Subject: Re: CCL:Chem Topic: Excited States

From: michael nolan <[email-masked]>
Date: Wed, 12 Mar 1997 18:59:30 +0000 (GMT)

>
> IMPOSING ORTHOGONALITY - DFT TECHNIQUES
>
>       Traditionally, excited states have not been one of the strong
> points of density functional theory.  This is due to the difficulty
> in ensuring orthogonality to the ground state wave function when
> no wave functions are being used in the calculation.
>
>       The easiest excited states to find using density functional
> theory techniques are those which are the lowest state of a given
> symmetry thus using a ground state calculation.
>
>       A promising techniques is one which uses a variational bound
> for the average of the first M states of a molecule.
>
>       A few other options have been examined.  However, there is not
>     yet a large enough volume of work applying DFT to excited states to
> predict the reliability of any of these techniques.
>
	The imp himself has spoken

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Michael Nolan (nearly BSc.)			Dublin City University (quantum chem.)
41 Woodview					Chemistry + german Year 4
Lucan
Co. Dublin
Ireland / Republic of Ireland / ROI / Eire

Email: [email-masked]

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You might like to check out Goerling's method in phys rev A nov/dec 1996.