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physics.chem-ph2022
Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry
Irina Samsonova, Gabrielle B. Tucker, Naresh Alaal +1
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orb…
physics.chem-ph2021★ 15 cited
Multicomponent Heat-Bath Configuration Interaction with the Perturbative Correction for the Calculation of Protonic Excited States
Naresh Alaal, Kurt R. Brorsen
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only t…