Computational Methods Summary

MGCF - College of Chemistry, University of California, Berkeley

Energy Models (QM or MM)

Molecular mechanics (MM)

Hartree-Fock (QM)

Density functional theory (QM)

Basis Sets (for QM calculations):

QM Output:

Common Geometry Algorithms

Molecular energy (aka Single Point - calculates energy of input geometry – no geometry change)

Geometry optimization (also called minimization)

Coordinate Scan

Conformational searching

Transition state search

6. Vibrational frequencies

7. Molecular dynamics