most citedN-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

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physics.chem-ph2015★ 189 cited

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…

physics.chem-ph2015

Excited state geometry optimization with the density matrix renormalization group as applied to polyenes

Weifeng Hu, Garnet Kin-Lic Chan

We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al (J. Chem. Theor.Comput. 9, 446…