I will describe our recent developments of active space based fragmentation methods for extended systems. We have introduced the localized active space self-consistent field method, in which the entire active space is decomposed in multiple unentangled active subspaces that are localized on user-defined fragments. We have now extended it to compute excited states and include some degree of inter-fragment excitations. Our recent advancements of density matrix embedding methods with multireference solvers will also be discussed.

Active space based fragmentation methods

ACS Spring 2022

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