PPT Slide

Molecular Orbital Calculations - Quantum Chemistry

Steady Schrodinger Eq.

Born-Oppenheimer Approximation

Time-Dependent

Schrodinger Eq.

Molecular Orbital Method

Electron

cf. Gaussian94

HF: Hartree-Fock Theory

LCMO(linear combination of atomic orbitals)

Basis Sets

MP: Moller-Plesset Perturbation Theory, MP2, MP3, MP4

CI: Configuration Interaction

Electron Correlations

Polarized, Diffuse: 6-31G(d), 6-311+G(d,p), 6-311++G(3df, 3pd)