%0 DATA
%A Timo, Fleig
%A Stefan, Knecht
%A Christof, Hättig
%D 2007
%T Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic
Acid Bases at the Coupled Cluster CC2 Level
%U https://acs.figshare.com/articles/journal_contribution/Quantum_Chemical_Investigation_of_the_Structures_and_Electronic_Spectra_of_the_Nucleic_Acid_Bases_at_the_Coupled_Cluster_CC2_Level/2999518
%R 10.1021/jp0669409.s003
%2 https://acs.figshare.com/ndownloader/files/4700587
%K electron correlation
%K Cluster CC 2 LevelWe study
%K cluster model CC 2
%K basis
%K M øller perturbation theory
%K electron correlation effects
%K CC 2 approach
%K molecule
%K electron interaction integrals
%X 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 Møller−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
calculations on medium-sized molecules.