Molecular chemical physics
Code 244CC
Credits 9
Learning outcomes
Molecular structure. Born-Oppenheimer approximation. Electronic structure of a molecule: molecular orbitals and Slater determinants.
Hartree-Fock method and basic equations. Orbital energies and Koopmans' theorem. Closed shell systems: Roothaan equations. Open shells systems: Pople-Nesbet equations. Calculation of molecular observables. Beyond the Hartree-Fock approximation: configuration interaction method and perturbation theories. Linear response theory. Basic concepts of density functional theory.
Hartree-Fock method and basic equations. Orbital energies and Koopmans' theorem. Closed shell systems: Roothaan equations. Open shells systems: Pople-Nesbet equations. Calculation of molecular observables. Beyond the Hartree-Fock approximation: configuration interaction method and perturbation theories. Linear response theory. Basic concepts of density functional theory.