On Thu, 2014-09-18 at 20:16 -0400, Juan Manuel Ortiz S?nchez 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 S?nchez, 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
