Titlebook: Geometrical Derivatives of Energy Surfaces and Molecular Properties; Poul Jørgensen,Jack Simons Book 1986 D. Reidel Publishing Company, Do

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The Evaluation of the Wave Function Response Contributions to the Geometrical Derivatives of the Elave function parameters, the CSF mixing coefficient changes and orbital expansion coefficient changes, to geometrical displacements are analyzed in detail. Various strategies are discussed for the computation of these terms.

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https://doi.org/10.1007/978-3-319-54861-6variational wave functions (SCF, MCSCF and CI) and perturbation-dependent basis sets are derived and their implementation is discussed. The use of direct methods to simplify the calculation of higher-order properties is described.

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Titlebook: Geometrical Derivatives of Energy Surfaces and Molecular Properties; Poul Jørgensen,Jack Simons Book 1986 D. Reidel Publishing Company, Do

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