2019_20
Educational guide 
Faculty of Chemistry
A A A 
english 
Bachelor's Degree in Chemistry (2009)
 Subjects
  COMPUTATIONAL CHEMISTRY
   Contents
Topic Sub-topic
Overview: from Angstrom to micrometer 1) Different methods for different problems: Importance of choosing the correct approach to obtain relevant insights into chemical problems
2) Counting atoms: Typical system sizes in biochemistry, organic and inorganic chemistry, astrochemistry
Large systems: Force Fields methods 1)Energy expression: Stretching, bending, torsion, non-bonding, electrostatic and cross terms.
2) Parameterization schemes: Elements with different hybridizations, radical centers, lone pairs, different functional groups, coarse graining (grouping together various atoms into one).
3) Different Force Fields: AMBER, CHARMM, GROMOS, UFF, etc.
4) Advantages and Limitations: Validation, Transition metals, System size, Molecular dynamics simulations.
Medium systems: Mean field wave function methods 1) Adiabatic and Born Oppenheimer approximations
2) Hartree-Fock: Variational principle, Slater determinants, basis set approximation, Fock matrix, Self Consistent Field algorithm.
3) Semi-empirical methods: reducing the cost by minimal basis sets and neglecting or approximating integrals, fitting to experimental data, different parametrizations (AM1, PM3, MNDO, (extended-)Hückel), limits of semi-empirical methods.
Small systems: Electron correlation 1) Excited Slater determinants: Singles-Doubles-Triples..., Convergence to exact wave function for infinite excitation level in infinite basis set.
2) Configuration Interaction: CI matrix, Slater-Condon rules, full CI H2 in minimal basis, size of the CI matrix, truncated CI
3) Many-body perturbation theory: Rayleigh-Schrödinger PT, choice of H(0) and physical content of the perturbation operator in MP2. Intruder states.
Beyond medium-sized systems: Density Functional Theory 1) Hohenberg-Kohn theorema: correspondence between energy and density, meaning of 'functional'.
2) Orbital free DFT: Division of the energy functional in T[rho], E_ne[rho] and E_ee[rho], Thomas Fermi expressions.
3) Kohn-Sham Theory: Re-introduction of the orbitals, exact expression of T_S[rho] for non-interacting electrons with orbitals, physical content of exchange-correlation functional.
4) Exchange-correlation functionals: requirements for an exact functional, X_alpha, LDA, Gradient-corrected methods, meta-GGA.
5) Hybrid functionals: Adiabatic connection formula, Half-and-Half method, B3LYP and other popular hybrids.
Basis Sets 1) Slater and Gaussian type orbitals: Advantages and drawbacks
2) Classification of the basis sets: minimal basis, double zeta, polarization and diffuse functions
3) Examples of commonly used basis sets: Pople (STO-3G, 3-21G, 6-31G, '*' and '+' extensions), Ahlrichs, correlation consistent (cc, cc-p, aug-cc), atomic natural orbitals, plane waves
4) Effective core potentials
Other aspects of Computational Chemistry 1) Use of symmetry
2) Introduction of the effects of the environment. Solvent effects.
3) QM/MM methods.
Project: Computational Chemistry at work Hands-on computational work.
Use of computational chemistry programs and visualization of the results. Calculations on several molecules are done and their properties analyzed by means of Quantum Chemistry methods worked during the course.