Industry-standard quantum chemistry software is used for Hartree-Fock, density functional, and post Hartree-Fock correlation calculations. Results are applied to problems in molecular structure, thermodynamics, vibrational spectroscopy, and kinetics. The UNIX operating system, Bourse-shell programming, and Python scripting are also introduced. Prerequisite(s): CHEM 3102 (may be taken concurrently).Laboratory four hours a week.
Industry-standard quantum chemistry software is used for Hartree-Fock, density functional, and post Hartree-Fock correlation calculations. Results are applied to problems in molecular structure, thermodynamics, vibrational spectroscopy, and kinetics. The UNIX operating system, Bourse-shell programming, and Python scripting are also introduced. Prerequisite(s): CHEM 3102 (may be taken concurrently).Laboratory four hours a week.