UCSD Chemistry 185/285 Class

Class syllabus:

I. Introduction
• Timeline
• Theoretical/Computational Chemistry
• Background literature
II. The Potential Energy Surface
A. Molecular Mechanics and Molecular Dynamics
• Force Fields
• Minimization
• Relevant Software
B. Semiempirical Methods
• Huckel Theory
• CNDO, INDO, NDDO, PRDDO, PPP, and PCILO Methods
• MINDO, MNDO, AM1, PM3 CNDO/S and INDO/S Methods
• Relevant Software
C. Ab Initio Methods
1. Hartree-Fock
• The Schrodinger Equation
• The Born-Oppenheimer Approximation
• The Hamiltonian Operator
• The Hydrogen atom
• Atomic orbitals/Molecular orbitals/Spin/Bonding
• Pauli Principle, Symmetry and Slater Determinants
• The Variational Principle
• Self-Consistent Field
• Closed Shell/Open Shell
• Relevant Software
2. Density Functional Theory (DFT)
• Electron density/Free Electron Theory of Gas
• The Kohn-Sham equations
• Local versus nonlocal DFT
• Relevant Software
III. Computations
A. Problem Identification
• 1. Relevant Computation
• 2. Selection of MO method
• 3. Relationship between experiment and what can be reliably computed.
B. Initial Geometry
• 1. Symmetry
• 2. Optimization Methods
• 3. Information from databases
C. Basis Sets
• 1. Basics
• 2. Basis Sets for Intermolecular Interactions
• 3. Basis Set Caveats
  BSSE
  Size consistency
D. Correlatin Methods/Post Hartree-Fock
• 1. Configuration Interaction
• 2. Multiconfigurational SCF (MCSCF)
• 3. Generalized Valence Bond (GVB)
• 4. Moller-Plesset Perturbation
• 5. Couple-Cluster
E. Properties
• 1. Koopmans Theorem
• 2. Orbitals
• 3. Net Atomic Charge and Multipole Models
  Electric dipole moments
  Multipole expansion
  Charge densities
  Quadrupole moments
• 4. Electric Field Gradients
  Experimental
  Theoretical
• 5. Molecular Electrostatic Potentials
• 6. Chemical Reactivity/Barriers/Isodesmic Reactions
• 7. Properties of H-bonds/Basis set dependence
F. Computing Reaction Pathways
• 1. Theory/Techniques
• 2. Coupling to TST/VTST for dynamics
IV. Applications
• A. Conformational analysis
• B. Small molecular static structure
• C. Noncovalent interactions
• D. Inclusion of Solvent, Dielectric and ionic effects
• E. Large Molecule Calculations
V. Perspectives
• A. Atomic Orbitals/Erros in Psi
• B. Quality of QM results/Interpretation
• C. Computer cost considerations
  Algorithms
  Hardware
• D. Documentation/Programs