Mathematical Tools in Theoretical Chemistry: mathematical review, many electron wave functions, BornOppenheimer approximation, Pauli exclusion principle, Slater determinant, operators and matrix elements, second quantization, density matrices. HartreeFock Theory: derivation of equations, interpretation of solutions, restricted closedshell HF, restricted and unrestricted openshell HF, SCF theory, RoothaanHall equations, further aspects. Basis Sets: Slater and Gaussian type orbitals, classification, polarization and diffuse functions, even and welltempered BS, contracted BS, Pople style, DunningHuzinaga, atomic natural orbital, correlationconsistent and polarization consistent BS, extrapolation, BS superposition error, effective core potentials. Configuration Interaction: configuration expansion, conventional CI approach, diagonalization and direct CI equations, complete and approximate CI, size consistency. Multiconfigurational SelfConsistent Theory: MCSCF wavefunction, gradient, Hessian, complete active space method, applications. Coupled Cluster Theory: coupledcluster model, the exponential ansatz, size extensivity, CCSD model, higher excitations, openshell CC methods, other treatments of sizeextensivity. ManyBody Perturbation Theory: applications, RayleighSchrödinger, MöllerPlesset, coupled cluster and MC perturbation theory. Density Functional Theory: electron density, HohenbergKohn theorems, exchangecorrelation functionals, localdensity approximations, generalized gradient approximation, hybrid functionals, KohnSham theory. Local Electron Correlation Methods: localization, localized molecular orbitals, Boys and PipekMezey localization, local correlation, localized MöllerPlesset methods. Analytical Gradient Theory: properties calculated as derivatives, energy derivatives for HF wave function, molecular gradient for nonvariational wave functions. Geometry Optimization: stationary points, local models, strategies for minimization, convergence criteria, saddle point optimizations. Accurate QuantumChemical Calculation: errors, calibration of methods, choice of basis set, total electronic energy, chemical reactions, vibrational spectra, thermodynamic properties, solvent efects, relativistic terms in Hamiltonian.
LEARNING OUTCOMES:
1. Write out Schrödinger equation for molecules, u jednadžbu za molekule, explain BornOppenheimer approximation, Pauli exclusion principle, variational method and statement of completeness of basis.
2. Derive HartreeFock equations and interpret solutions for restricted closed shell HF method, and restricted and unrestricted open shell HF method.
3. Review basis sets and pseudopotentials used in quantum chemistry. Explain on examples basis set superposition error.
4. Review equations of configuration interaction and approximation methods for solutions. Explain size consistency i size extensivity.
5. Review equations of coupled cluster theory.
6. Explain application of perturbation theory in quantum chemistry.
7. Review theory of analytical gradients and explain calculation of molecular properties.
8. Define stationary and saddle points. Review algorithms for geometry optimization and convergence criteria.
9. Review principles of accurate quantum chemical calculations along with the error estimation. Explain possible improvements.
10. Present adequate skills in technical writing and oral presentations.

 1. T. Hrenar: Teorijska kemija, rkp. u pripremi i dijelom dostupan putem Sveučilišnog centra za e učenje Merlin (http://merlin.srce.hr, za pristup je potreban AAI korisnički račun).
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3. I. N. Levine: Quantum Chemistry, 5th Ed., Prentice Hall, New Jersey, 2000.
4. A. Szabo and N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications, Inc., Mineola, New York 1996.
5. R. McWeeny: Methods of Molecular Quantum Mechanics, 2th Ed., Academic Press, San Diego, 2001.
6 L. Pauling and E. B. Wilson, Jr.: Introduction to Quantum Mechanics With Applications to Chemistry, Dover Publications, Inc., New York 1985.
