[CPMD-list] low spin excited state dynamics

[Juerg Hutter]

Hi

you can use CP dynamics with ROKS. However, I assume you have
sufficiently studied the litterature and you are familiar
with all of the shortcommings of the ROKS method.

regards

Juerg Hutter

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Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Tue, 26 Dec 2006, Yeohoon Yoon wrote:

> Dear CPMD users,
>
> Recently, I'm interested in excited state dynamics. So I'm trying to use
> ROKS theory in CPMD code.
> I studied this method and a few former works. From these former works, they
> run dynamics on ROKS S1 BO surface.
> But it is somewhat expensive calculation as you know. So I try to use CP
> type molecular dynamics.
> After some test calculation the energy by CP type is shifted but stable with
> respect to BO type dynamics.
>
> Could it be said that CP type dynamics rather than BO type dynamics on ROKS
> S1 state is possible?
> If it depends on the case system, just shifted but stable energy could be
> acceptable?
>
> Yeohoon Yoon
>