Corresponding Active Orbital Spaces along Chemical Reaction Paths.

ABSTRACT: The accuracy of reaction energy profiles calculated with multiconfigurational electronic structure methods and corrected by multireference perturbation theory depends crucially on consistent active orbital spaces selected along the reaction path. However, it has been challenging to choose molecular orbitals that can be considered corresponding in different molecular structures. Here, we demonstrate how active orbital spaces can be selected consistently along reaction coordinates in a fully automatized way. The approach requires no structure interpolation between reactants and products. Instead, it emerges from a synergy of the Direct Orbital Selection orbital mapping ansatz combined with our fully automated active space selection algorithm autoCAS. We demonstrate our algorithm for the pote

SUBMITTER: Bensberg M 

PROVIDER: S-EPMC9986954 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature