LEARNING PATHWAY

Molecular methods

From molecular orbitals to electron correlation.

Learning sequence

1. Separate nuclei; antisymmetrize electrons — Build potential-energy surfaces and Slater determinants.
2. Hartree–Fock from constrained variation — Derive Coulomb, nonlocal exchange and the energy correction.
3. Roothaan equations and a reproducible SCF cycle — Translate closed-shell HF into AO matrices and check the residual.
4. Beyond one determinant: MP2, CI, and CC — Derive perturbation, determinant variation, and exponential correlation.

Read in sequence. Each lesson states its assumptions, derivation steps, and domain of validity.