Spin-component-scaled Møller-Plesset (SCS-MP) perturbation theory: a generalization of the MP approach with improved properties.

@article{Fink2010SpincomponentscaledM,
  title={Spin-component-scaled M\oller-Plesset (SCS-MP) perturbation theory: a generalization of the MP approach with improved properties.},
  author={Reinhold F. Fink},
  journal={The Journal of chemical physics},
  year={2010},
  volume={133 17},
  pages={174113}
}
A rigorous perturbation theory is proposed, which has the same second order energy as the spin-component-scaled Møller-Plesset second order (SCS-MP2) method of Grimme [J. Chem. Phys. 118, 9095 (2003)]. This upgrades SCS-MP2 to a systematically improvable, true wave-function-based method. The perturbation theory is defined by an unperturbed Hamiltonian, Ĥ(0), that contains the ordinary Fock operator and spin operators Ŝ(2) that act either on the occupied or the virtual orbital spaces. Two… CONTINUE READING