Hybrid coupled cluster and molecular dynamics approach: Application to the excitation spectrum of cytosine in the native DNA environment
- 7 December 2006
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 125 (21), 211101
- https://doi.org/10.1063/1.2403847
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.This publication has 40 references indexed in Scilit:
- Ab initio study of a biradical radiationless decay channel of the lowest excited electronic state of cytosine and its derivativesThe Journal of Chemical Physics, 2005
- Computer Simulations of Enzyme Catalysis: Methods, Progress, and InsightsAnnual Review of Biophysics and Biophysical Chemistry, 2003
- Interaction of Water Molecules with Cytosine Tautomers: An Excited-State Quantum Chemical InvestigationThe Journal of Physical Chemistry A, 2002
- Ground state correlations and mean field inII. Effects of a three-nucleon interactionPhysical Review C, 2000
- Ground state correlations and mean field inPhysical Review C, 1999
- Theoretical Study of the Electronic Spectrum of CytosineJournal of the American Chemical Society, 1995
- Some aspects of the time-dependent coupled-cluster approach to dynamic response functionsPhysical Review A, 1983
- A full coupled-cluster singles and doubles model: The inclusion of disconnected triplesThe Journal of Chemical Physics, 1982
- Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluidChemical Physics Letters, 1974
- Bound states of a many-particle systemNuclear Physics, 1958