Quantum Chemistry (Petr Nachtigall) Introduction to Quantum Chemistry and Correlation Energy
 Basic approximations used for solving moreelectrons stationary Schrodinger equation
 approximations concerning Hamiltonian, approximations concerning wavefunction
 BornOppenheimer approximation, perturbation theory, variational principle, MO LCAO approximation, independent electrons model

Hierarchy of quantum chemistry methods
 ab initio methods, semiempirical methods, empirical methods
Correlation Energy (Petr Nachtigall)
 HartreeFock method
 HF equations for twoelectron system, coulombic and exchange integral, SCF equations
 Closed and openshell systems, HartreeFockRoothan equation
 Basis for MOLCAO expansion
 HartreeFock limit, correlation energy definition, Koopman's and Brillouin theorem
 Post HartreeFock methods
 Configuration interaction method, MollerPlesset perturbation theory method, coupledcluster method
Unix for beginners (Daniel Svozil) Linux for Beginners Basic Linux Commands
 Introduction to the system
 Filesystem and basic commands (tree hierarchy, file and directory related commands), Midnight Commander
 Text files commands (more, grep, tail, cat)
 Text editing with mcedit
Vibrational Dynamics (Ota Bludsky) Molecular Symmetry Rotational and vibrational Molecular Spectra
 Molecular symmetry and spectroscopy
 Introduction to group theory, molecular Hamiltonian and its symmetry
 Rovibronic states calculations
 Harmonic approximation and rigid rotor model, normal coordinates
 Anharmonicity and rovibronic interaction, perturbation theory, effective Hamiltonians, spctroscopy constants, variational calculations of rovibronic states, spectra calculations of large molecules and clusters
 Nonrigid molecules, failure of the harmonic approximation
 Current trends in theoretical molecular spectroscopy
Molecular Dynamics (Pavel Jungwirth, Jiri Kolafa) Quantum Molecular Dynamics
 Classical molecular dynamics
 Quantum molecular dynamics
Resonances (Petra Zdanska)
 Resonance phenomenon: open and closed resonator
 Resonances due to wave character of particles (electrons or atoms)
 in spectroscopy
 in collision processes
 Fingerprints of resonance phenomenon in measurables
 Interactions which lead to resonance phenomenon
 Feshbach type of resonance
 Shape type of resonance
 Methods to calculate resonance positions and widths
Proteins (Jiri Vondrasek) Proteins and Life
Statistical Thermodynamics (Anatol Malijevsky)
 What is statistical thermodynamics?
 Axioms, statistical ensembles, partition function and thermodynamic quantities
 Simple models
 Intermolecular interactions
 Pairadditive potentials: models and quantum chemistry results, threeparticle potentials
 Real gas
 Virial expansion, pros and cons
 Dense liquid and gas
 Inner structure of liquid  pair distribution function, computer pseudoexperiments, theory of integral equations, perturbation theory, pairdistribution function and thermodynamic quantities
 Some philosophical aspects of statistical thermodynamics
 Probability and entropy, third law of thermodynamics: axiom or proof?, negative absolute temperatures, arrow of time
Visualization (Martin Kabelac) Empirical Potentials and Their Use for The Study of Biomolecules
 How to create (build) a molecule in computer?, structure visualization, 3D visualization (3D glases, virtual reality), rendering and raytracing, computer animations
Quantum Chemistry Codes (Zdenek Havlas) Quantum Chemistry Programs
 General aspcts of programming languages for scientific applications
 Hardware for computational chemistry
 The most often used quantum chemistry codes
 Gaussian program, its computational capabilities, comparison to other codes
DFT (Petr Nachtigall, Vladimir Sychrovsky) Introduction to DFT
 Theorems leading to the formulation of DFT methods
 Exchange and correlation density functionals
 LDA (LSD) approximation
 GGA and hybrid functionals
 Pros and cons of DFT
Energy Hypersurface (Zdenek Havlas) Potential Energy Surface
 Theoretical foundations: BornOppenheimer approximation
 Critical points on the energy hypersurface, optimization methods, coordinate systems
 Energy derivatives
 Equilibrium and rate processes
 Critical points on the energy hypersurface occuring during the electronic state change
 Photophysical and photochemistry processes
 Problem of multiple local minima
 Superposition error
 Molecular dynamics and energy hypersurface
NMR, EPR (Vladimir Sychrovsky) Calculations of the NMR Spectra Parameters
Molecular Interactions (Pavel Hobza)
 Covalent and noncovalent interactions
 Noncovalent interactions in natural sciences
 Origin of noncovalent interactions
 Perturbation and variational calculations of noncovalent interactions, their advantages and disadvantages
 Energy, entropy and free (Gibbs) energy and molecular complexes, energy surfaces
 Experimental detection of molecular clusters
Structural Databases (Bohdan Schneider) Structural Database in Chemistry and Biology
RNA (Bohdan Schneider) RNA Functional Diversity
