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Electron Correlation Effects in Molecules Krishnan Raghavachari*
 

Summary: Electron Correlation Effects in Molecules
Krishnan Raghavachari*
Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974
James B. Anderson*
Department of Chemistry, The PennsylVania State UniVersity, UniVersity Park, PennsylVania 16802
ReceiVed: December 18, 1995; In Final Form: May 8, 1996X
There has been dramatic progress in the development of electron correlation techniques for the accurate
treatment of the structures and energies of molecules. In this review, we give brief and somewhat qualitative
descriptions of the different methods that have been developed in recent years. We also discuss the range of
applicability as well as the limitations of the methods with a few selected examples. We focus particular
attention on electron correlation methods which start from a Hartree-Fock wave function since such single-
configuration-based approaches 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.
I. Introduction
The evaluation of the structures and energies of molecules
from first principles has long been a primary goal of quantum
chemistry. One of the major stumbling blocks to achieving this
goal has been the lack of an accurate theory of electron
correlation which is practical enough for reasonable applications

  

Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University

 

Collections: Chemistry