Multiconfigurational Hartree–Fock response functions | Zendy

Jørgensen Poul | Zendy; Swanstrøm Peter | Zendy; Yeager Danny L. | Zendy; Olsen Jeppe | Zendy

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Multiconfigurational Hartree–Fock response functions

Author(s) -

Jørgensen Poul,

Swanstrøm Peter,

Yeager Danny L.,

Olsen Jeppe

Publication year - 1983

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.560230319

Subject(s) - hartree–fock method , excited state , perturbation (astronomy) , perturbation theory (quantum mechanics) , møller–plesset perturbation theory , quadratic equation , quantum mechanics , wave function , ground state , fock space , physics , mathematical physics , chemistry , mathematics , geometry

The linear, quadratic, and cubic response of a multiconfigurational Hartree–Fock state to a time independent one‐electron perturbation has been derived. A comparison between the exact response functions as obtained from Rayleigh–Schrödinger perturbation theory and the multiconfigurational Hartree–Fock response functions allows a identification of matrix elements of the perturbation operator between the ground and excited states and between excited states. We discuss some ambiguities which result from such an identification.

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