Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C2, N2, O2, CO, and NO.

@article{Kelly2014MonteCC,
  title={Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C2, N2, O2, CO, and NO.},
  author={T. P. Kelly and Ajith Perera and Rodney J. Bartlett and James C. Greer},
  journal={The Journal of chemical physics},
  year={2014},
  volume={140 8},
  pages={084114}
}
Dissociation energies for the diatomic molecules C2, N2, O2, CO, and NO are estimated using the Monte Carlo configuration interaction (MCCI) and augmented by a second order perturbation theory correction. The calculations are performed using the correlation consistent polarized valence "triple zeta" atomic orbital basis and resulting dissociation energies are compared to coupled cluster calculations including up to triple excitations (CCSDT) and Full Configuration Interaction Quantum Monte… CONTINUE READING