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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.