CCL:G: TDDFT in gaussian 09
- From: "Mike F Falcetta" <mffalcetta_+_gcc.edu>
- Subject: CCL:G: TDDFT in gaussian 09
- 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