Time-dependent density-functional theory calculations of triplet-triplet absorption.

@article{Cronstrand2005TimedependentDT,
  title={Time-dependent density-functional theory calculations of triplet-triplet absorption.},
  author={Peter Cronstrand and Zilvinas Rinkevicius and Yongyao Luo and Hans {\AA}gren},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 22},
  pages={224104}
}
We present density-functional theory calculations of triplet-triplet absorption by three different approaches based on time-dependent density-functional theory (DFT): unrestricted DFT linear response, open-shell restricted DFT linear response applied to the triplet state, and quadratic response with triplet excitations applied to the ground state. Comparison is also made with corresponding results obtained by Hartree-Fock and multiconfiguration self-consistent-field response theory. Two main… CONTINUE READING