Our latest progress in combining density matrix renormalization group (DMRG) with pair-density functional theory (PDFT) as a new way to calculate correlation energy will be discussed. We applied this new approach, called DMRG-PDFT,[1] to study singlet–triplet gaps in polyacenes and polyacetylenes that require active spaces larger than the feasibility limit of the conventional complete active-space self-consistent field method. The recent development of density matrix embedding methods based on multireference solvers will also be reported and its application to compounds containing transition methods will also be discussed.

Accurate quantum chemical methods for excited electronic states and transition-metal compounds

2019 Fall National Meeting

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