Accession Number : ADA308453
Title : Molecular Interactions and Properties with Many-Body Methods.
Descriptive Note : Final rept. 22 Jan 93-14 Feb 96,
Corporate Author : FLORIDA UNIV GAINESVILLE
Personal Author(s) : Bartlett, Rodney J.
PDF Url : ADA308453
Report Date : 14 APR 1996
Pagination or Media Count : 14
Abstract : Under AFOSR support over several years, coupled-cluster (CC) and many-body perturbation theory (MBPT) methods for the accurate inclusion of electron correlation in ab initio quantum chemical calculations of molecules have been definitively established as often providing the most accurate results for the electronic structure of molecules and their interactions. Such CC/MBPT methods have been implemented into ACES II, a program system widely used throughout the world for obtaining critical information about molecules and their interactions in the absence of experiment. Our recent reviews ('Coupled Cluster Theory: An Overview of Recent Developments,'a Chapter in Modern Electronic Structure Theory, ed. D.R Yarkony, World Scientific Publishing Co. Ltd, Singapore (1995) and 'Applications of Post-Hartree-Fock Methods: A Tutorial', in Reviews in Computational Chemistry, 5, p. 65, eds. D. Boyd and K. Lipkowitz. VCH Publishers, New York, NY (1994)) can be consulted for a more detailed account of this extensive development. This final report covers the last three years of this work, emphasizing new multi-reference CC approaches plus applications of CC theory to various molecular properties.
Descriptors : *QUANTUM CHEMISTRY, *PERTURBATION THEORY, *MOLECULE MOLECULE INTERACTIONS, *MOLECULAR PROPERTIES, *N BODY PROBLEM, COUPLING(INTERACTION), ELECTRONICS, COMPUTATIONS, AIR FORCE RESEARCH, MOLECULES, ELECTRONS, CORRELATION, CLUSTERING, QUANTUM STATISTICS.
Subject Categories : Physical Chemistry
Atomic and Molecular Physics and Spectroscopy
Quantum Theory and Relativity
Distribution Statement : APPROVED FOR PUBLIC RELEASE