Exact size consistency of multireference Miller-Plesset perturbation theory

Citation
Hjj. Van Dam et al., Exact size consistency of multireference Miller-Plesset perturbation theory, INT J QUANT, 72(6), 1999, pp. 549-558
Citations number
57
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
72
Issue
6
Year of publication
1999
Pages
549 - 558
Database
ISI
SICI code
0020-7608(19990505)72:6<549:ESCOMM>2.0.ZU;2-G
Abstract
Single-reference closed-shell Moller-Plesset perturbation theory is well kn own for its size consistency, a quality that is essential for consistent co mparisons of calculations on molecules of different size. However, it is fa r from obvious whether this quality can be retained in the multireference c ase, in this work it is shown that an exactly size consistently generalizat ion to multireference perturbation theory can be constructed. The central r esult is that the zeroth-order Hamiltonian should be constructed using sepa rate projection operators for each excitation level, i.e., it should contai n no couplings between different excitation levels. (C) 1999 John Wiley & S ons, Inc.