Description

Book Synopsis
With the development of sophisticated program packages, advanced computational electronic-structure theory has become a practical tool for nonspecialists at universities and in industry. This book provides a technical account of the subject.

Trade Review
"...the most complete and satisfying presentation of the actual armament involved in the computational approach to electronic structure that I have seen, and should be available to all students and researchers who wish to understand the basis of...molecular electronic structure methods." (Physics Today, December 2001)

Table of Contents
Second Quantization.

Spin in Second Quantization.

Orbital Rotations.

Exact and Approximate Wave Functions.

The Standard Models.

Atomic Basis Functions.

Short-Range Interactions and Orbital Expansions.

Gaussian Basis Sets.

Molecular Integral Evaluation.

Hartree-Fock Theory.

Configuration-Interaction Theory.

Multiconfigurational Self-Consistent Field Theory.

Coupled-Cluster Theory.

Perturbation Theory.

Calibration of the Electronic-Structure Models.

List of Acronyms.

Index.

Molecular ElectronicStructure Theory

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    A Hardback by Trygve Helgaker, Poul Jorgensen, Jeppe Olsen

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      Book details

      Publisher John Wiley & Sons Inc
      Published 11 August 2000
      ISBN-13 9780471967552
      978-0471967552
      ISBN-10 0471967556
      Also in:
      Chemistry Quantum and theoretical chemistry Materials science

      Description

      Book Synopsis
      With the development of sophisticated program packages, advanced computational electronic-structure theory has become a practical tool for nonspecialists at universities and in industry. This book provides a technical account of the subject.

      Trade Review
      "...the most complete and satisfying presentation of the actual armament involved in the computational approach to electronic structure that I have seen, and should be available to all students and researchers who wish to understand the basis of...molecular electronic structure methods." (Physics Today, December 2001)

      Table of Contents
      Second Quantization.

      Spin in Second Quantization.

      Orbital Rotations.

      Exact and Approximate Wave Functions.

      The Standard Models.

      Atomic Basis Functions.

      Short-Range Interactions and Orbital Expansions.

      Gaussian Basis Sets.

      Molecular Integral Evaluation.

      Hartree-Fock Theory.

      Configuration-Interaction Theory.

      Multiconfigurational Self-Consistent Field Theory.

      Coupled-Cluster Theory.

      Perturbation Theory.

      Calibration of the Electronic-Structure Models.

      List of Acronyms.

      Index.

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