The recently developed density matrix renormalization group (DMRG) is a powerful method to treat static correlation in large active spaces while more computationally expensive multireference perturbation (MRPT) and configuration interaction (MRCI) corrections are commonly used to obtain the remaining electron correlation effects. In this talk, we present a method that combines DMRG self-consistent field and multiconfiguration pair density functional theory (MC-PDFT). The new theory, DMRG-PDFT is used to study various chemical systems that require large active spaces including singlet–triplet gaps in polyacenes and polyacetylenes. The major advantage of DMRG-PDFT is its low computational cost compared to commonly applied ways of adding additional correlation to DMRG, such as perturbation theory or multireference configuration interaction.<br/>

Density matrix renormlization group pair-density functional theory (DMRG-PDFT)

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.