title: Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment.
abstract: Evolution of the excited state energies of cytosine base in the native DNA environment was investigated using a hybrid coupled cluster and classical molecular dynamics approach. The time averaged excitation energies obtained with the variant of the completely renormalized equation-of-motion with singles, doubles, and non-iterative triples approach that includes a bulk of the correlation effects for excited states, are compared with the analogous calculations in the gas phase. Significant blue shifts for the two lowest singlet excitation energies can be observed as a result of the interaction of the quantum system with the surrounding environment.
authors.affiliation: Molecular Sciences Software Group, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Washington 99352, USA. marat.valiev@pnl.gov
authors.forename: Marat
authors.initials: M
authors.lastname: Valiev
authors.forename: Karol
authors.initials: K
authors.lastname: Kowalski
mesh_terms: D016000:Cluster Analysis; D003596:Cytosine / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D008968:Molecular Conformation; D011789:Quantum Theory; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: D003596:Cytosine; D004247:DNA