Learning outcomes of the course unit
The course is aimed at developing the knowledge and critical use of computational tools for the characterization of molecular properties.
Chemical Physics II
Course contents summary
THE MOLECULA CONFORMATION: EMPIRICAL METHODS
Empirical force fields for the computation of vibrational frequencies. Molecular Mechanics (MM): force fields for the determination of molecular geometry and conformation. Molecular dynamics based on MM methods.
COMPUTATION OF THE MOLECULAR ELECTRONIC STRUCTURE: SEMIEMPIRICAL METHODS
pI-conjugated molecules: beyond the Hückel method. Organic molecules: methods disregarding the ''differential overlap'' (CNDO, INDO, AMI1...). Complex molecules and molecla solids: the extended Hückel method.
COMPUTATION OF THE MOLECULAR ELECTRONIC STRUCTURE: AB INITIO METHODS
The self-consistent Hatree-Fock method. Basis set. Electron correlation: Configuration interaction (CI), Moeller-Plesset (MP) and Coupled Cluster (CC) methods. Valence Bond and generalized Valence Bond. Density Functional Theory (DFT).
J.M. Goodman "Chemical application of molecular modeling" (Royal Society of Chemistry, 1998)
F. Jensen "An introduction to computational Chemistry" (Wiley, 1998)
After a short theoretical introduction to the various types of computational methods, the student will be guided to the practical uses of programs at the computer. The evaluaton is based on a written report illustrating the application of the computational methods to a specific example.