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Corresponding Active Orbital Spaces along Chemical Reaction Paths

Moritz BensbergMarkus Reiher
Dec 2022
摘要
The accuracy of reaction energy profiles calculated withmulti-configurational electronic structure methods and corrected bymulti-reference perturbation theory depends crucially on consistent activeorbital spaces selected along the reaction path. However, it has beenchallenging in all but the simplest cases to choose molecular orbitals that canbe considered corresponding in different molecular structures. Here, wedemonstrate how active orbital spaces can be selected consistently alongreaction coordinates in a fully automatized way. The approach requires nostructure interpolation between reactants and products. Instead, it emergesfrom a synergy of an orbital mapping ansatz [J. Chem. Phys. 2019, 150, 214106]combined with our fully automated active space selection algorithm [J. Chem.Theory Comput. 2016, 12, 1760]. The former we extend by including also virtualorbitals rather than occupied ones only. We demonstrate our algorithm for thepotential energy profile of the homolytic carbon-carbon bond dissociation androtation around the double bond of 1-pentene in the electronic ground state.However, our algorithm also applies to electronically excited Born-Oppenheimersurfaces in a straightforward manner.
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