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.

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



up next page
© R. Spinney 2005