Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 125, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2356465
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Schemes for the analytic calculation of the diagonal Born-Oppenheimer correction (DBOC) are formulated and implemented for use with general single-reference configuration-interaction and coupled-cluster wave function models. Calculations are reported to demonstrate the convergence of the DBOC with respect to electron-correlation treatment and basis set as well as to investigate the size-consistency error in configuration-interaction calculations of the DBOC. The importance of electron-correlation contributions to the DBOC is illustrated in the computation of the corresponding corrections for the reaction energy and activation barrier of the F+H(2)-> FH+H reaction as well as of the atomization energy for trans-butadiene. (c) 2006 American Institute of Physics.
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