The nuclear-electronic orbital (NEO) method
1370
J. Chem. Phys.
(2002),
117,
pp. 4106.
Link
,
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Chem. Rev.
(2020),
120,
pp. 4222.
Link
provides the framework for the accurate and efficient description of
multicomponent systems in which more than one type of particle is treated quantum mechanically. Typically, the NEO method treats all electrons and
specified protons quantum mechanically on the same level with molecular orbital techniques. An advantage of the NEO method is that anharmonicity,
proton delocalization, and zero point energy contributions of the quantum protons are included directly in the energy calculations, geometry
optimizations, reaction paths, and dynamics. For a broad overview of the NEO framework and to help guide your selection, see the JCP perspective Ref.
495
J. Chem. Phys.
(2021),
155,
pp. 030901.
Link
and
the Chemical Reviews article Ref.
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Chem. Rev.
(2020),
120,
pp. 4222.
Link
both by Hammes-Schiffer.