Rowan J. Goudy

Nuclear–Electronic Orbital Coupled Cluster Theory with the Nuclear Hartree Product Representation for Multiple Quantum Nuclei and Application to Geometric Isotope Effects

Nuclear–electronic orbital (NEO) methods treat specified nuclei, typically protons, quantum mechanically on the same level as electrons within quantum chemical calculations. This approach allows the computationally efficient inclusion of nuclear quantum effects such as nuclear delocalization, anharmonic zero-point en...