Computational Chemistry & Molecular Modeling

This is meant to be a brief introduction to Computational Chemistry and Molecular Modeling. The idea behind this topic is simply to make use of chemical theory, applied using computer software, to help solve chemical problems. The techniques are complimentary to experiment and can help solve problems which can not be achieved through experiment alone.

1. Comparison of Modeling Techniques
2. Energy Minimization:
   • Energy Minimization
   • Conformational Searching
     • Dihedral Drivers
     • Monte Carlo
     • Simulated Annealing
3. Basis Sets
4. Molecular Mechanics
   • Stretch
   • Bend
   • Torsion
   • van der Waals
   • Electrostatic
   • Other Cross terms
   • Force Field Parameters
5. Ab Initio Theory
   • Basis Sets
     • STO vs. Gaussian
     • Split Valence functions
     • Polarization functions
     • Diffuse functions
   • Calculations
     • Properties
6. Semi-empirical Theory
   • Slater Type Orbitals
   • Calculations
   • Properties