[Pw_forum] Quantum Espresso + Plumed: Metadynamics on Excited States?
paolo.giannozzi at uniud.it
Fri Sep 19 13:28:40 CEST 2014
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
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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