THEORY OF RELAXED DENSITY-MATRICES - APPLICATION TO 2ND-ORDER RESPONSE PROPERTIES

Authors
CYBULSKI SM BISHOP DM
Citation
Sm. Cybulski et Dm. Bishop, THEORY OF RELAXED DENSITY-MATRICES - APPLICATION TO 2ND-ORDER RESPONSE PROPERTIES, International journal of quantum chemistry, 49(4), 1994, pp. 371-381
Citations number
36
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
49
Issue
4
Year of publication
1994
Pages
371 - 381
Database
ISI
SICI code
0020-7608(1994)49:4<371:TORD-A>2.0.ZU;2-T
Abstract
The evaluation of second derivatives of the electronic energy for nonv ariational wave functions using an energy functional is discussed. It is shown that, in certain cases, the formation of the first-order rela xed density matrix leads to an efficient algorithm for the calculation of second-order response properties. Detailed formulas are given for second-order Moller-Plesset perturbation theory. (C) 1994 John Wiley & Sons, Inc.