A Second-Quantization Approach to the Analytical Evaluation of Response Properties for Perturbation-Dependent Basis Sets
نویسنده
چکیده
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 firstand second-order properties are presented, and some computational aspects are briefly discussed. A brief comparison with previous results is given.
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