[CP2K:3778] Dynamics in singlet "excited" state

Hanning Chen chenh... at gmail.com
Thu Apr 12 18:08:22 UTC 2012

Try low_spin ROKS in CP2K

On Thu, Apr 12, 2012 at 10:54 AM, StKolev <sko... at mnet.bg> wrote:

> Dear CP2K  users/developers
> I am trying to simulate the process in which an electron absorbs
> energy (from a photon) and detaches from a closed shell system
> (anion), leaving radical. A:(-) + hv = A. + e- . To do this I just ran
> the simulation in triplet state, forcing an electron from HOMO to
> change spin and occupy LUMO orbital of the system. Is it possible to
> force an electron from HOMO to occupy LUMO and not change spin, and
> run dynamics with that system. With other words, is it possible to
> have my system still in excited state but singlet and not triplet.
> Thank you for your help.
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