PART A: THE DEFINITION OF THE MODEL Elementary Quantum Chemistry Electron Density and Hole Functions The Electron Density as Basic Variable: Early Attempts The Hohenberg-Kohn Theorems The Kohn-Sham Approach The Quest for Approximate Exchange-Correlation Functionals The Basic Machinery of Density Functional Programs PART B: THE PERFORMANCE OF THE MODEL Molecular Structures and Vibrational Frequencies Relative Energies and Thermochemistry Electric Properties Magnetic Properties Hydrogen Bonds and Weakly Bound Systems Chemical Reactivity: Exploration of Potential Energy Surfaces
- ISBN: 978-3-527-30372-4
- Editorial: Wiley-VCH
- Encuadernacion: Rústica
- Páginas: 313
- Fecha Publicación: 01/07/2001
- Nº Volúmenes: 1
- Idioma:
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