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Theory of relaxed density matrices: Application to second‐order response properties
Author(s) -
Cybulski Slawomir M.,
Bishop David M.
Publication year - 1994
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.560490405
Subject(s) - perturbation theory (quantum mechanics) , order (exchange) , density functional theory , energy (signal processing) , density matrix , computational chemistry , wave function , matrix (chemical analysis) , perturbation (astronomy) , physics , statistical physics , quantum mechanics , mathematics , chemistry , finance , chromatography , economics , quantum
The evaluation of second derivatives of the electronic energy for nonvariational wave functions using an energy functional is discussed. It is shown that, in certain cases, the formation of the first‐order relaxed density matrix leads to an efficient algorithm for the calculation of second‐order response properties. Detailed formulas are given for second‐order Møller–Plesset perturbation theory. © 1994 John Wiley & Sons, Inc.