A second‐quantization approach to the analytical evaluation of response properties for perturbation‐dependent basis sets | Zendy

Helgaker Trygve U. | Zendy; Almlöf Jan | Zendy

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A second‐quantization approach to the analytical evaluation of response properties for perturbation‐dependent basis sets

Author(s) -

Helgaker Trygve U.,

Almlöf Jan

Publication year - 1984

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560260211

Subject(s) - perturbation (astronomy) , fock space , hamiltonian (control theory) , basis set , basis (linear algebra) , quantization (signal processing) , second quantization , perturbation theory (quantum mechanics) , statistical physics , computational chemistry , physics , mathematics , quantum mechanics , chemistry , algorithm , quantum , molecule , mathematical optimization , geometry , creation and annihilation operators

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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