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

[Paolo Giannozzi]

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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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222