Ab initio methods in quantum chemistry

著者

• Lawley, K. P.

書誌事項

Ab initio methods in quantum chemistry

edited by K.P. Lawley

（Advances in chemical physics / edited by I. Prigogine and Stuart A. Rice, v. 67 ; v. 69）

Wiley, c1987

• pt. 1
• pt. 2

注記

"A Wiley-Interscience publication."

Includes index

内容説明・目次

巻冊次

pt. 1 ISBN 9780471909002

内容説明

This series aims to report, interpret and evaluate progress in the field of quantum chemistry. Over the course of several years, the series has treated the many facets of chemical physics and is designed to function as an essential reference and guide to further progress. For each volume, the editor selects topics within chemical physics and invites an expert to write a comprehensive article. Volume 67 presents a review of recent developments in ab initio methods in quantum chemistry.

目次

• Excited State Potentials
• Molecular Property Derivatives
• Transition Structure Computations and their Analysis
• Optimization of Equilibrium Geometries and Transition Structures
• Relativistic Quantum Chemistry
• Effective Hamiltonians and Pseudo Operators as Tools of Rigorous Modelization
• Molecular Calculations with the Density Functional Formalism
• Basic Sets
• The Coupled Pair Approximation.

巻冊次

pt. 2 ISBN 9780471909019

内容説明

This series aims to report, interpret and evaluate progress in the field of quantum chemistry. Over the course of several years, the series has treated the many facets of chemical physics and is designed to function as an essential reference and guide to further progress. For each volume, the editor selects topics within chemical physics and invites an expert to write a comprehensive article. Volume 69 presents a review of recent developments in ab initio methods in quantum chemistry, covering the applied aspects. Reviews from experts in these areas are included.

目次

• Matrix Formulated Direct MCSCF and MCSCF CI Methods
• The MCSCF Method
• Propagator Methods
• Analytical Derivative Methods in Quantum Chemistry
• Symmetry and Degeneracy in X and Density Functional Theory
• Modern Valence Bond Theory
• The Complete Active Space (CAS) SCF Method and its Applications in Electronic Structure Calculations
• Transition Metal Atoms and Dimers
• Weakly Bonded Systems.

「Nielsen BookData」 より

詳細情報

• NII書誌ID(NCID): BA00460456
• ISBN:
  • 0471909009
  • 0471909017
• LCCN: 86009168
• 出版国コード: uk
• タイトル言語コード: eng
• 本文言語コード: eng
• 出版地: Chichester [West Sussex] ; New York
• ページ数/冊数: 2 v.
• 大きさ: 24 cm
• 分類:
  • LCC : QD453
  • LCC : QD462.5
  • DC19 : 541.2/8
• 件名:
  • LCSH : Quantum chemistry
• 親書誌ID:
  • BA00133256