Excited-state energies and electronic couplings of DNA base dimers.

  title={Excited-state energies and electronic couplings of DNA base dimers.},
  author={Christopher R Kozak and Kurt A Kistler and Zhen Zhong Lu and Spiridoula Matsika},
  journal={The journal of physical chemistry. B},
  volume={114 4},
The singlet excited electronic states of two pi-stacked thymine molecules and their splittings due to electronic coupling have been investigated with a variety of computational methods. Focus has been given on the effect of intermolecular distance on these energies and couplings. Single-reference methods, CIS, CIS(2), EOM-CCSD, TDDFT, and the multireference method CASSCF, have been used, and their performance has been compared. It is found that the excited-state energies are very sensitive to… CONTINUE READING