Subject: W:DFT analysis of biradicals in Gaussian 98 or 03

From: "Chad, , Risko" <chad.risko [] chemistry.gatech.edu>
Date: Tue, 29 Mar 2005 15:51:48 -0500

All,

I am interested in analyzing a couple of molecular systems via DFT (with the B3LYP functional) that could be ground-state biradicals (the closed-shell singlet and open-shell triplet states are close in energy). Could you please suggest which keywords and/or IOp's in Gaussian 98 or 03 that need to be utilized for such a calculation?

Thank you for your time and consideration.

Kindest regards,
Chad