2 papers
physics.chem-ph2015
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…