Basic concepts and methods of quantum chemistry, selected applications using quantum chemistry software packages (Molpro, NWChem, Gaussian):
- basics of quantum theory (state, wave function, operators, Schrödinger equation)
- angular momentum and spin
- many-particle systems, identical particles
- approximate methods
- symmetry, groups of symmetry and their representations
- Hartree-Fock methods
- MO-LCAO methods, atomic basis sets
- correlation energy and post-HF methods
- DFT methods
- multiconfiguration and multireference methods
- applications (single-energy calculations, CBS extrapolations, superposition error, structure optimizations, molecular vibrations, excited states)
- basics of quantum theory (state, wave function, operators, Schrödinger equation)
- angular momentum and spin
- many-particle systems, identical particles
- approximate methods
- symmetry, groups of symmetry and their representations
- Hartree-Fock methods
- MO-LCAO methods, atomic basis sets
- correlation energy and post-HF methods
- DFT methods
- multiconfiguration and multireference methods
- applications (single-energy calculations, CBS extrapolations, superposition error, structure optimizations, molecular vibrations, excited states)