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physics.chem-ph2021
Density matrix renormalization group with dynamical correlation via adiabatic connection
Pavel Beran, Mikuláš Matoušek, Michał Hapka +2
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlate…
physics.chem-ph2021
Symmetry-adapted perturbation theory based on multiconfigurational wave function description of monomers
Michal Hapka, Michal Przybytek, Katarzyna Pernal
We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between mo…