CHEM_411. Computational Chemistry

The course is addressed essentially to honors students. This course involves an examination, in reasonable depth, of theoretical methods (force field, semi-empirical, Hartree-Fock, post-HF, and density functional theory), an overview of computational techniques (SCF procedure, geometry optimization, harmonic vibrational frequencies etc.), and the intelligent use of top-level scientific code Gaussian03 and its graphic interface GaussView03. The course will develop basic skills in molecular modeling and its applications to the prediction of structures, vibrational and electronic spectra, and other properties. 3 credits and research project.