The NEO-MRCI method reproduces fixed-geometry hydrogen and deuterium tunneling splittings for four test systems, though the agreement with the reference degrades at extended donor-acceptor distances.
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Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
The NEO-MRCI method reproduces fixed-geometry hydrogen and deuterium tunneling splittings for four test systems, though the agreement with the reference degrades at extended donor-acceptor distances.