Notes on electronic structure theory and programming:
- Introduction to the self-consistent field method
- Programming the self-consistent field method with Python
- Introduction to programming with Python
Lecture materials from the “Advanced Quantum Mechanics” (CHEM 7520) class:
- Linear algebra and foundations of quantum mechanics
- Nuclear motion of polyatomic molecules and classical mechanics of rigid rotations
- Quantum mechanics of rigid rotations
- Selection rules in rotational spectroscopy, vibration–rotation interaction
- Classical mechanics of molecular vibrations
- Quantum mechanics of molecular vibrations
- The electronic Schrödinger equation, the variation method, and the Hartree approximation
- Slater determinants and the Hartree–Fock approximation
- Restricted Hartree–Fock theory for closed-shell molecules
- Atom-centered basis sets
- Form of the exact wavefunction: full configuration interaction
- Electronic spectroscopy of many-electron atoms
- Electronic spectroscopy of diatomic and polyatomic molecules