Try low_spin ROKS in CP2K <div class="gmail_quote">On Thu, Apr 12, 2012 at 10:54 AM, StKolev <<a href="mailto:sko...@mnet.bg">sko...@mnet.bg</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> 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 <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div>