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

Hanning Chen chenh... at gmail.com
Thu Apr 12 20:08:22 CEST 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.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to
> cp2k+uns... at googlegroups.com.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120412/f86d3950/attachment.html>


More information about the CP2K-user mailing list