2023_24
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


Introduction to computational chemistry.
The importance of choosing the correct approach to obtain relevant insights into chemical problems.
Large systems: Force Fields methods

1)Energy expression: Stretching, bending, torsion, non-bonding, electrostatic and cross terms.
2) Parameterization schemes: hybridizations, radical centers, lone pairs, functional groups, coarse graining.
3) 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: neglecting or approximating integrals, fitting to experimental data, parametrizations, limits of semi-empirical methods.
Small systems: Electron correlation

1) Excited Slater determinants: Singles-Doubles-Triples... Convergence to exact wave function.
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.
Beyond medium-sized systems: Density Functional Theory

1) Hohenberg-Kohn theorem: correspondence between energy and density, meaning of 'functional'.
2) Orbital-free DFT: Division of the energy functional, 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.
5) Hybrid functionals.
Basis Sets

1) Slater and Gaussian type orbitals. Plane waves.
2) Classification of the basis sets: minimal basis, double zeta, polarization and diffuse functions.
3) Pople basis sets (STO-3G, 3-21G, 6-31G, '*' and '+' extensions).
4) Effective core potentials

Other aspects of Computational Chemistry

1) Symmetry in calculations.
2) Solvent and other environment effects.
3) Hybrid QM/MM methods.

Computational Chemistry hands-on 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 methods worked during the course.