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| - MS-CASPT2 Calculation of Excess Electron Transfer in Stacked DNA Nucleobases
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| Abstract
| - Calculations using the complete active space self-consistent field (CASSCF) and complete active space second-order perturbation (CASPT2) methods, and the multistate formulation of CASPT2 (MS-CASPT2), areperformed for the ground and excited states of radical anions consisting of two π-stacked nucleobases. Theelectronic couplings for excess electron transfer (EET) in the π-stacks are estimated by using the generalizedMulliken−Hush approach. We compare results obtained within the different methods with data derived usingKoopmans' theorem approximation at the Hartree−Fock level. The results suggest that although the one-electron scheme cannot be applied to calculate electron affinities of nucleobases, it provides reasonable estimatesfor EET energies. The electronic couplings calculated with KTA lie between the CASPT2 and the MS-CASPT2 based values in almost all cases.
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