Abstract
The classical barrier height and saddle point geometry are computed using the averaged coupled-pair functional (ACPF) method, correlating both seven and nine electrons. The size-consistent ACPF method indicates that 2s correlation substantially reduces the barrier. The excellent agreement between the ACPF and MRCI+Q results at both the seven and nine electron level provides additional support for the +Q correction. Thus the ACPF treatment supports a low (1.65 kcal/mol) barrier. The seven-electron CISDTQ results are shown to be consistent with the MRCI+Q and ACPF results.
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