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- W2001708099 abstract "Abstract The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H 2 illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schrodinger equation; agreement is found." @default.
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- W2001708099 date "1990-07-01" @default.
- W2001708099 modified "2023-09-25" @default.
- W2001708099 title "Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach" @default.
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- W2001708099 doi "https://doi.org/10.1016/0009-2614(90)80057-k" @default.
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