The efficient description of molecular systems with multi-reference character while also accounting for dynamical correlation is still an active area of research. In this work we will present our recent efforts on including dynamical correlation on top of a non-orthogonal configuration<br/>interaction (NOCI) expansion in a configuration interaction singles and doubles (CISD) framework. Details on our approach to solving the resulting large dimension generalized eigenvalue problem will be shared. We will discuss applications to a few representative systems such as the conical intersection in fulvene and a comparison to literature results on the prototypical cyclopentadienyl and nitrogen trioxide radicals.<br/>

Efficient multi-configurational wavefunction method with dynamical correlation using non-orthogonal configuration interaction singles and doubles

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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