Relativistic and Electron Correlation Effects in Molecules and Solids

✍ Scribed by G. L. Malli (auth.), G. L. Malli (eds.)

• Publisher: Springer US
• Year: 1994
• Tongue: English
• Leaves: 478
• Series: NATO ASI Series 318
• Edition: 1
• Category: Library

✦ Synopsis

The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecules and Solids", co-sponsored by Simon Fraser University (SFU) and the Natural Sciences and Engineering Research Council of Canada (NSERC) was held Aug 10- 21, 1992 at the University of British Columbia (UBC), Vancouver, Canada. A total of 90 lecturers and students with backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In my proposal submitted to NATO for financial support for this ASI, I pointed out that a NATO ASI on the effects of relativity in many-electron systems was held ten years ago, [See G.L. Malli, (ed) Relativistic Effects in Atoms, Molecules and Solids, Plenum Press, Vol B87, New York, 1983]. Moreover, at a NATO Advanced Research Workshop (ARW) on advanced methods for molecular electronic structure "an assessment of state-of­ the-art of Electron Correlation ... " was carried out [see C.E. Dykstra, (ed), Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, D. Reidel Publishin~ Company, Vol C133, Dordrecht, The Netherlands 1984]. However, during the last five years, it has become clear that the relativistic and electron correlation effects must be included in the theoretical treatment of many-electron molecules and solids of heavy elements (with Z > 70). Molecules and clusters containing heavy elements are of crucial importance in a number of areas of Chemistry and Physics such as nuclear fuels, catalysis, surface science, etc.

✦ Table of Contents

Front Matter....Pages i-viii
Relativistic and Electron Correlation Effects in Molecules of Heavy Elements....Pages 1-15
Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets: Theory, Implementation and Applications....Pages 17-58
Molecular Electronic Structure Calculations Based on the Dirac-Coulomb-(Breit) Hamiltonian....Pages 59-70
Electronic Structure of Molecules, Clusters and Surfaces Using Ab Initio Relativistic Effective Core and Core/Valence Polarization Potentials....Pages 71-103
Configuration Interaction Wave Functions....Pages 105-131
Full Configuration Interaction and Møller-Plesset Theory....Pages 133-160
A Discussion of Some Aspects of the MCSCF Method....Pages 161-177
Electron Correlation in Molecules Using Direct Second Order MCSCF....Pages 179-206
Algebraic Approach to Coupled Cluster Theory....Pages 207-282
Correlated and Non-Correlated Wave Functions for Organometallics....Pages 283-314
Modern Tools for Including Electron Correlation in Electronic Structure Studies: Hondo and Chem-Station....Pages 315-338
Multiconfigurational Perturbation Theory....Pages 339-365
Density Functional Theory: The Modern Treatment of Electron Correlations....Pages 367-409
Density Functional Theory, Its Gaussian Implementation and Applications to Complex Systems....Pages 411-445
An Introduction to GUGA in the Columbus Program System....Pages 447-460
The Unitary Group Approach in Context....Pages 461-469
Back Matter....Pages 471-478

✦ Subjects

Physical Chemistry; Atomic, Molecular, Optical and Plasma Physics