Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis.

@article{HelmichParis2017LaplacetransformedMS,
  title={Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis.},
  author={Benjamin Helmich-Paris and Stefan Knecht},
  journal={The Journal of chemical physics},
  year={2017},
  volume={146 22},
  pages={
          224101
        }
}
  • Benjamin Helmich-Paris, Stefan Knecht
  • Published in
    The Journal of chemical…
    2017
  • Chemistry, Physics, Medicine
  • In the present article, we show how to formulate the partially contracted n-electron valence second-order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of orbital-energy denominators (OEDs). As atomic-orbital (AO) basis functions are inherently localized and the number of active orbitals is comparatively small, our formulation is particularly suited for a linearly scaling NEVPT2 implementation. In our formulation… CONTINUE READING
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