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N‑Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p‑Phenylenevinylene)
Ist Teil von
Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1583-1591
Ort / Verlag
United States: American Chemical Society
Erscheinungsjahr
2016
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
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 problems of intruder states or level shifts, while the density matrix renormalization group (DMRG) provides the capability to address static correlation in large active spaces. We present a combination of the DMRG and strongly contracted NEVPT2 (DMRG-SC-NEVPT2) that uses an efficient algorithm to compute high-order reduced-density matrices from DMRG wave functions. The capabilities of DMRG-SC-NEVPT2 are demonstrated on calculations of the chromium dimer potential energy curve at the basis set limit, and the excitation energies of a trimer model of poly(p-phenylenevinylene) (PPV(n = 3)).