- Postulates of quantum mechanics, Schrödinger equation, rehearsal of model solutions.
- Concept of molecular structure and foundations of spectroscopy.
- Variational principle, computational realization of the Hartree–Fock theory, electron correlation
- Configuration Interaction methods and truncated Configuration Interaction methods
- Coupled-Cluster and CASSCF Methods
- Basis sets and selection of a theoretical model.
- Molecular geometry optimizations. Calculations of properties.
- Difference between vertical and adiabatic excitation energies. Calculations of fluorescence and phosphorescence energies.
The aim of the course is to develop ability with in-silico methods for photochemical processes. The students will gain ability to utilize information on basic approximations in quantum chemistry theories describing excited states including configuration interaction (CI) methods , complete active space self-consistent field (CASSCF), time dependent density functional theory (TD DFT), coupled cluster methods (CC). The students will develop ability to plan, perform, and critically assess computational photochemical experiments by sampling ground and excited states potential energy hypersurfaces.
- McDouall, J.J.W., 2013. Computational quantum chemistry: molecular structure and properties in silico, RSC theoretical and computational chemistry series. RSC Publishing, Cambridge.
- Szabo, A., Ostlund, N.S., 1996. Modern quantum chemistry: introduction to advanced electronic structure theory. Dover Publications, Mineola, N.Y.
- Atkins, P.W., Friedman, R.S., 2011. Molecular Quantum Mechanics. OUP Oxford.
- Hehre, W.J. (Ed.), 1986. Ab initio molecular orbital theory. Wiley, New York.