Primer in Computational Chemistry

Topics

1. Goals of a Generic Computational Science
2. Definition of Computational Chemistry
3. Goals of Quantum Chemistry
4. Exact solution to Schrodinger equation
5. Atomic Units
6. Hamiltonians
7. Variation Principle
8. Hartree-Fock Theory
• Hartree-Fock wavefunctions
• Orbital models of electronic structure
• Hartree-Fock equations
• Matrix Hartee-Fock Equations
• Gaussian Basis Functions
• Integrals over Gaussians
• Integrals over s gaussians
• Helium atom
• Basis sets
• correlation energy
• Restricted vs Unrestricted wavefunctions
• Restricted vs Unrestricted summary
• Lithium atom
• Basis sets
• Hartree-Fock orbitals
• Radial distribution functions for Hartree-Fock orbitals
• Total enegry & correlation energy
• Interpretation of one-electron energies
• Carbon atom
• Hartree-Fock orbitals
• Radial distribution functions for Hartree-Fock orbitals
• Total enegry & correlation energy
• Interpretation of one-electron energies
• Radial distribution Functions for First Row Atoms
• 1s orbitals
• 2s orbitals
• 2p orbitals
• Basis Sets
• Common Basis Sets
• Basis set compilation

• Geometry Optimization
• Vibrational Frequencies
• Summary
• Details
• Molecular Properties
• Dipole Moment
• Quadrupole Moment
• Charge distribution
• Population Analysis
• Accuracy of Hartree-Fock method
• Consequences of correlation error
9. Configuration Interaction
10. Density Functional Theory
• Density Functional Theory Overview
• Hohenberg-Kohn Paper
• Kohn-Sham Paper
• Comparison of DFT and Other methods for dipole moments
• Comparison of DFT and other methods for FOOF geometry
11. Perturbation Theory
• Rayleigh-Schrodinger
• Moller-Plesset
• Convergence properties
12. Coupled Cluster Methods
• Bartlett Paper
• Coupled Cluster theory
• Extensions of CCD
• Comparison of accuracy of CC methods
• Comparison of CC and other methods