Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level

Timo Fleig* and Stefan Knecht
Institute of Theoretical and Computational Chemistry, Heinrich Heine University Düsseldorf, Germany

Christof Hättig
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 150, D-44801 Bochum, Germany

J. Phys. Chem. A 111, 5482-5491 (2007).
Received: October 23, 2006; In Final Form: March 8, 2007

We study the ground-state structures and singlet- and triplet-excited states of the nucleic acid bases by applying the coupled cluster model CC2 in combination with a resolution-of-the-identity approximation for electron interaction integrals. Both basis set effects and the influence of dynamic electron correlation on the molecular structures are elucidated; the latter by comparing CC2 with Hartree-Fock and Moller-Plesset perturbation theory to second order. Furthermore, we investigate basis set and electron correlation effects on the vertical excitation energies and compare our highest-level results with experiment and other theoretical approaches. It is shown that small basis sets are insuffient for obtaining accurate results for excited states of these molecules and that the CC2 approach to dynamic electron correlation is a reliable and efficient tool for electronic structure rcalculations on medium-sized molecules.

* Corresponding author: E-mail: timo@theochem.uni-duesseldorf.de

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