A second-quantization approach to the analytical evaluation of response properties for perturbation-dependent basis sets |
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Authors: | Trygve U. Helgaker,Jan Alml f |
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Affiliation: | Trygve U. Helgaker,Jan Almlöf |
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Abstract: | A general theory for response properties is presented which is applicable to perturbations affecting the molecular basis set, notably nuclear derivatives. A perturbation-independent Fock space is introduced, and the necessary reorthonormalization of a truncated basis set after a perturbation is explicitly incorporated in the Hamiltonian. Explicit formulas for MCSCF first- and second-order properties are presented, and some computational aspects are briefly discussed. A brief comparison with previous results is given. |
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