Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own ab initio studies.

Contents:

• The Electron Propagator Picture of Molecular Electronic Structure (J V Ortiz)
• SAC-CI Method: Theoretical Aspects and Some Recent Topics (H Nakatsuji)
• Quantum Monte Carlo and Electronic Structure (R N Barnett & W A Lester, Jr.)
• Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment (M J Nowak et al.)
• Derivation and Assessment of a New Set of Ab Initio Potentials and Its Application to Molecular Dynamics Simulations of Biological Molecules in Vacuo, in Crystal and in Aqueous Solution (M Aida)
• Practical Exercises in Ab Initio Quantum Chemistry — the World Wide Web as a Teaching Environment (H P Lüthi et al.)