Modern Electronic Structure Theory

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

• Part I:
  • The Chemical Applicability of Standard Methods in Ab Initio Molecular Quantum Mechanics (H F Schaefer III et al.)
  • Multiconfigurational Second-Order Perturbation Theory (K Andersson & B O Roos)
  • Direct Methods in Electronic Structure Theory (J Almlöf)
  • Ab Initio Calculation of Spin-Orbit Effects in Molecules Including Electron Correlation (B A He? et al.)
  • Theoretical Studies of Fullerenes (G E Scuseria)
  • Main Group Organometallic Chemistry: Bonding, Structure and Reactivity (M S Gordon)
  • The Analytic Gradient Method for Configuration Interaction Wave Functions (R Shepard)
  • Geometry Optimization on Potential Energy Surfaces (H B Schlegel)
  • The Incorporation of Modern Electronic Structure Methods in Electron-Molecule Collision Problems: Variational Calculations Using the Complex Kohn Method (T N Rescigno et al.)
  • Exact Expansion Methods for Atomic Hydrogen in an External Electrostatic Field: Divergent Perturbation Series, Borel Summability, Semiclassical Approximation, and Expansion of Photoionization Cross-Section Over Resonance Eigenvalues (H J Silverstone)
  • Electronic Structure Aspects of Nonadiabatic Processes in Polyatomic Systems (D R Yarkony)
• Part II:
  • Gaussian Basis Sets and Molecular Integrals (T Helgaker & P R Taylor)
  • Time-Dependent Response Theory with Applications to Self-Consistent Field and Multiconfiguration Self-Consistent Field Wave Functions (J Olsen & P Jørgensen)
  • Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques (K Raghavachari & L A Curtiss)
  • Exchange-Correlation Approximations in Density-Functional Theory (A D Becke)
  • Coupled-Cluster Theory: An Overview of Recent Developments (R J Bartlett)
  • Pseudospectral Methods Applied to the Electron Correlation Problem (T J Martinez & E A Carter)
  • Quasidegenerate Perturbation Theory Using Effective Hamiltonians (M R Hoffmann)
  • Analytical Derivative Techniques and the Calculation of Vibrational Spectra (P Pulay)
  • Applications of Molecular Structure Methods to Problems in Astrochemistry (K P Kirby)
  • The Application of Ab Initio Electronic Structure Calculations to Molecules Containing Transition Metal Atoms (C W Bauschlicher, Jr et al.)
  • Studies of Electron-Molecule Collisions on Massively Parallel Computers (C Winstead & V McKoy)