Advanced methods of molecular modeling. Review and comparison of methods, computational programs, optimization techniques. MO and VB theory. HF equations, Roothan equations. Basis sets. Canonic molecular orbitals, localization of molecular orbitals. Electron correlation. MC-SCF, perturbation theory, configuration interaction, coupled-cluster theory. DFT. Population analyses: Lowdin, NBO and AIM methods. NRT. Advanced search of stationary and inflection points on potential energy surface. IRC. Calculations of thermodynamic parameters. Excited states. Vibrational, electronic and NMR spectra. Advanced solvation. Simulation methods for systems with large number of atoms: Monte-Carlo, molecular dynamics.
EXPECTED COMPETENCES TO BE ACQUIRED:
Students will be able to
- explain and conduct the correlated methods calculations on molecular systems,
- locate and characterize stationary and inflection points, as well as reaction paths, on potential energy surfaces,
- conduct wave function analyses using QTAIM and NBO methods,
- conduct calculations of excited states and various types of molecular spectra,
- confidently use modern advanced computational chemistry methods.
- A. R. Leach, Molecular Modelling, Principles and Applications, 2. izdanje, Longman, 2001.
- C. J. Cramer, Essentials of Computational Chemistry: Theories and Models, 2. izdanje, Wiley, 2004.
- F. Jensen, Introduction to Computational Chemistry, 2. izdanje, Wiley, 2007.
- E. G. Lewars, Computational chemistry. Introduction to the Theory and Applications of Molecular and Quantum Mechanics, 2nd edition, Springer, 2011.
- S. M. Bachrach, Computational Organic Chemistry, Wiley, 2007.