Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2.

@article{SilvaJunior2010BenchmarkOE,
  title={Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2.},
  author={Mario R Silva-Junior and Walter Thiel},
  journal={Journal of chemical theory and computation},
  year={2010},
  volume={6 5},
  pages={1546-64}
}
Semiempirical configuration interaction (CI) calculations with eight different Hamiltonians are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies and one-electron properties are computed using the same geometries as in our previous ab initio benchmark study on electronically excited states. The CI calculations for the standard methods (MNDO, AM1, PM3) and for the orthogonalization-corrected methods (OM1, OM2, OM3) include single… CONTINUE READING