The Journal of chemical physics
Nuclear-electronic orbital second-order coupled cluster for excited states.
Jonathan H Fetherolf, Fabijan Pavošević, Sharon Hammes-Schiffer
Published: 202610.1063/5.0303065
Abstract
Excited-state methods within the nuclear-electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons, are treated…
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