Going beyond conventional TDDFT and CIS for predicting UV/Vis properties

PHYS 45

John M. McKelvey, JMMcKel@attglobal.net, McKelvey Computational Chemistry, 10819 Middleford Pl, Ft Wayne, IN 46818 and Stefan Grimme, grimmes@uni-muenster.de, Organisch-Chemisches Institut, University of Muenster, Corrensstrasse 40, Muenster, 48149, Germany.
The success of the semiempirical double-hybrid density functional B2-PLYP as applied to the neutral G2/97 set, MAD = 1.8 Kcal, [S. Grimme, JCP 124, 034108, (2006) ] has led to the development of an extension to excited states in the framework of TD-DFT [S. Grimme and F. Neese, JCP, (2007), in press ]. This approach, as well as a corresponding TDA variant, has been used here successfully to investigate the UV-VIS vertical and approximate 0-0 transition energies of the first ten linear acenes, as well as some imaging dyes. In addition a modified spin-component-scaled (SCS) perturbative doubles correction to CIS procedure, SCS-CIS(D), is also used for the acenes as well as a set of symmetric cyanine dyes with excellent results.
 

Computational Spectroscopy
1:20 PM-5:20 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 342, Oral

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008