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Full CI benchmark calculations on CH3

机译:Full CI benchmark calculations on CH3

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Full CI calculations have been performed on the CH3radical. The full CI results are compared to those obtained using CASSCF/multireference CI and coupledhyphen;pair functional methods, both at the equilibrium CH distance and at geometries with the three CH bonds extended. In general, the performance of the approximate methods is similar to that observed in calculations on other molecules in which one or two bonds were stretched.

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