The radical character of the acenes: a density matrix renormalization group study.

@article{Hachmann2007TheRC,
  title={The radical character of the acenes: a density matrix renormalization group study.},
  author={Johannes Hachmann and Jonathan J. Dorando and Michael Avil{\'e}s and Garnet Kin-Lic Chan},
  journal={The Journal of chemical physics},
  year={2007},
  volume={127 13},
  pages={134309}
}
We present a detailed investigation of the acene series using high-level wave function theory. Our ab initio density matrix renormalization group algorithm has enabled us to carry out complete active space calculations on the acenes from napthalene to dodecacene correlating the full pi-valence space. While we find that the ground state is a singlet for all… CONTINUE READING