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Cubic contributions in multiconfigurational selfhyphen;consistenthyphen;field (MCSCF) calculations

机译:Cubic contributions in multiconfigurational selfhyphen;consistenthyphen;field (MCSCF) calculations

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We discuss implementation of cubic contributions in multiconfigurational selfhyphen;consistent field (MCSCF) calculations. We explicitly demonstrate that, far from convergence, an iterative cubic technique can often eliminate the need for constraint procedures. Chebyshev (perturbative) and recursive (twohyphen;point fixed Hessian) cubic techniques are shown to be useful for local, but not global convergence.

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