Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.

@article{Ghosh2008OrbitalOI,
  title={Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.},
  author={Debashree Ghosh and Johannes Hachmann and Takeshi Yanai and Garnet Kin-Lic Chan},
  journal={The Journal of chemical physics},
  year={2008},
  volume={128 14},
  pages={
          144117
        }
}
In previous work we have shown that the density matrix renormalization group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional complete active space algorithms. Here, we implement orbital optimization with the DMRG to further allow the self-consistent improvement of the active orbitals, as is done in the complete active space self-consistent field (CASSCF) method. We use our resulting DMRG-CASSCF method to study the low-lying excited states… CONTINUE READING

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