2019
DOI: 10.26434/chemrxiv.8089307.v1
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A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

Abstract: A balanced description of ground and excited states is essential for the description of many chemical processes. However, few methods can handle cases where static correlation is present, and often these scale very unfavourably with system size. Recently, multiple Hartree-Fock (HF) solutions have been proposed as a basis for non-orthogonal configuration interaction (NOCI) to provide multireference ground and excited state energies, although applications across multiple geometries have been limited by the coale… Show more

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