[Pw_forum] Quantum Espresso + Plumed: Metadynamics on Excited States?
Juan Manuel Ortiz Sánchez
ortiz.juanmanuel.1982 at gmail.com
Fri Sep 19 15:45:27 CEST 2014
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,
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
> > 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
> > _______________________________________________
> > Pw_forum mailing list
> > 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
> Pw_forum mailing list
> Pw_forum at pwscf.org
Juan Manuel Ortiz Sánchez, Ph. D.
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