From owner-chemistry@ccl.net Fri Sep 12 07:16:00 2014 From: "Limor shenar Jackson limorsj ~~ gmail.com" To: CCL Subject: CCL: Implementing caculation of SAB overlap of two Kohn-Sham determinants Message-Id: <-50492-140912062807-4395-Fqk45eP5S3z5OIOyLjKgOw:-:server.ccl.net> X-Original-From: "Limor shenar Jackson" Date: Fri, 12 Sep 2014 06:28:06 -0400 Sent to CCL by: "Limor shenar Jackson" [limorsj ~ gmail.com] Hello, I would like to implement SAB=which is the overlap of two Kohn-Sham determinants of two diabatic states. Can anybody help me with this calculation? For case of SAA and SBB it is required to get the value 1. Thank you!