From owner-chemistry%!at!%ccl.net Wed Aug 17 10:49:01 2016 From: "Pierre Archirel pierre.archirel ~~ u-psud.fr" To: CCL Subject: CCL: about spin contamination in excited states Message-Id: <-52345-160817104729-22110-xhdP57q31p9kbvtldzQ46Q-*-server.ccl.net> X-Original-From: "Pierre Archirel" Date: Wed, 17 Aug 2016 10:47:28 -0400 Sent to CCL by: "Pierre Archirel" [pierre.archirel]![u-psud.fr] Dear colleagues, This is an answer to Michael Morgan. I have used with success a somewhat rough and clumsy method for limiting spin contamination in excited states. My molecule was the cation of a closed shell EDOT molecule. You will find it in: P. Archirel et al. J. Phys. Chem. B 2015, 119, 52825298 I hope this will help, Best wishes, Pierre Archirel, LCP, Universite Paris-Sud, Orsay France