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Variational energy derivatives and perturbation theory
Author(s) -
Sellers Harrell
Publication year - 1988
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.560330403
Subject(s) - perturbation theory (quantum mechanics) , perturbation (astronomy) , excited state , computational chemistry , physics , mathematics , quantum mechanics , chemistry
In this note we discuss the variational forms of the energy derivatives and the method of obtaining them. We show that perturbation theory can be formulated in terms of stationary energy derivatives and that this formulation extends the idea of the Hylleraas functional to infinite order and excited states.