ELECTRON CORRELATION-EFFECTS IN MOLECULES

Citation
K. Raghavachari et Jb. Anderson, ELECTRON CORRELATION-EFFECTS IN MOLECULES, Journal of physical chemistry, 100(31), 1996, pp. 12960-12973
Citations number
271
Categorie Soggetti
Chemistry Physical
ISSN journal
00223654
Volume
100
Issue
31
Year of publication
1996
Pages
12960 - 12973
Database
ISI
SICI code
0022-3654(1996)100:31<12960:ECIM>2.0.ZU;2-7
Abstract
There has been dramatic progress in the development of electron correl ation techniques for the accurate treatment of the structures and ener gies of molecules. in this review, we give brief and somewhat qualitat ive descriptions of the different methods that have been developed in recent years. We also discuss the range of applicability as well as th e limitations of the methods with a few selected examples. We focus pa rticular attention on electron correlation methods which start from a Hattree-Fock wave function since such single configuration-based appro aches are most easily extended to larger molecules. Multiconfiguration -based correlation techniques are considered briefly. We also present a fairly thorough account of the recent developments and applications using novel quantum Monte Carlo approaches.