The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies.

@article{Veis2018TheIC,
  title={The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies.},
  author={Libor Veis and Andrej Antal{\'i}k and {\"O}rs Legeza and Ali Alavi and Jiř{\'i} Pittner},
  journal={Journal of chemical theory and computation},
  year={2018},
  volume={14 5},
  pages={2439-2445}
}
We have performed a full configuration interaction (FCI) quality benchmark calculation for the tetramethyleneethane molecule in the cc-pVTZ basis set employing a subset of complete active space second order perturbation theory, CASPT2(6,6), natural orbitals for the FCI quantum Monte Carlo calculation. The results are in an excellent agreement with the… CONTINUE READING