From owner-chemistry@ccl.net Thu Apr  8 17:25:01 2010
From: "Mike F Falcetta mffalcetta-x-gcc.edu" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: TDDFT in gaussian 09
Message-Id: <-41624-100408160809-28554-z3lSiQOT11UlH+jNO7t6RA(~)server.ccl.net>
X-Original-From: "Mike F Falcetta" <mffalcetta_+_gcc.edu>
Date: Thu, 8 Apr 2010 16:08:08 -0400


Sent to CCL by: "Mike F Falcetta" [mffalcetta * gcc.edu]
I am running some trial TDDFT calculations with gaussian 09 using the b2plyp and wB97xD functionals.  My question is which parts of these functionals actually affect the excitation energies.  My guess is that the long-range correction for the exchange does affect them but the dispersion correction in the wb97xD and and perturbative correlation corrections in b2bplyp do not.

IF anyone can either confirm or correct my assumption and/or point me to a further discussion on the matter I woudl greatly appreciate it.

Thanks in advance

Mike