From owner-chemistry /at\ccl.net Thu Jul 27 03:58:00 2017
From: "Maria Dimitrova maria.dimitrova..helsinki.fi" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL: Geometry optimization for a structure with multireference character
Message-Id: <-52910-170726113145-10147-HszkON+GZhAiC4DVQgaY2A-#-server.ccl.net>
X-Original-From: "Maria  Dimitrova" <maria.dimitrova-.-helsinki.fi>
Date: Wed, 26 Jul 2017 11:31:44 -0400


Sent to CCL by: "Maria  Dimitrova" [maria.dimitrova:+:helsinki.fi]
Hello,

CC2 calculations in Turbomole on a small organic molecule with copper atoms showed that the molecule has a multireference character. Can you suggest what method will be suitable to optimize the geometry of the molecule? Is CASSCF in ORCA a good option?

Best regards,
Maria Dimitrova