[Pw_forum] Quantum Espresso + Plumed: Metadynamics on Excited States?

[Juan Manuel Ortiz Sánchez]

Hi Layla and Paolo,

many thanks for your kind and detailed replies. I will then consider other
possibilites and approaches to my problem.

With best regards,
Juanma

2014-09-19 7:28 GMT-04:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:

> On Thu, 2014-09-18 at 20:16 -0400, Juan Manuel Ortiz Sánchez wrote:
>
> > My question is if Quantum Espresso can tell Plumed to perform the
> > metadynamics exploration on a Excited Electronic State, rather than on
> > the Ground State. From what I saw in the documentation, it seems it
> > can't be done, but I would like some confirmation.
>
> it could be done if QE could compute forces on an electronic excited
> state. This is unfortunately not possible in general
>
> Paolo
>
> > Many thanks in advance!
> >
> >
> > With best regards,
> >
> >
> > --
> > Juan Manuel Ortiz Sánchez, Ph. D.
> > Postdoctoral Researcher, Prof. David Coker's Group
> > Department of Chemistry
> > Boston University
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
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-- 
Juan Manuel Ortiz Sánchez, Ph. D.
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