This study book by Trygve Helgaker is an authoritative source for researchers and students who delve into molecular electronic-structure theory. It covers advanced theoretical concepts and practical applications within the electronic structure of molecules.
Overview
Molecular electronic-structure theory is essential for quantum chemistry and provides solutions to complex chemical problems through rigorous quantum-mechanical methods. This comprehensive edition addresses, among other things:
- Second quantization and spin adaptation
- Gaussian basis sets and molecular integrals
- Hartree-Fock theory
- Configuration interaction and multi-configuration methods
- Coupled-cluster theory for ground and excited states
- Perturbation theory for single and multiple configurations
- Linear-scaling techniques and the fast multipole method
- Explicitly correlated wave functions
- Basis-set convergence and extrapolation methods
- Calibration and benchmarking of computational methods
The book contains numerous numerical examples and provides exercises with hints and solutions at the end of each chapter. This supports a deep understanding of electronic-structure theories and their applications in chemistry and physics.
Product information
- Author: Trygve Helgaker (University of Oslo, Norway)
- Publisher: John Wiley & Sons Inc
- Publication date: August 11, 2000
- Number of pages: 938
- ISBN: 9780471967552
- Subject: Electrochemistry and magnetochemistry
- BISAC: SCIENCE / Chemistry / Physical & Theoretical
About the author
Trygve Helgaker is affiliated with the Department of Chemistry at the University of Oslo, Norway. Together with Poul Jorgensen and Jeppe Olsen from the University of Aarhus, Denmark, he has produced a thorough and comprehensive overview of modern computational methods in molecular electronic structure.