N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene oligomer

Sheng Guo, Mark A. Watson, Weifeng Hu +2

The strongly-contracted variant of second order N -electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the…