书籍目录
- 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
- 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
书籍简介
- 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
- 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
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