CCL: Geometry optimization for a structure with multireference
character
- From: "Maria Dimitrova"
<maria.dimitrova-.-helsinki.fi>
- Subject: CCL: Geometry optimization for a structure with
multireference character
- 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