CHEM 493 - Computational Chemistry

★ 3 (fi 6)(EITHER, 3-0-2)

Faculty of Science

The focus is on applications in this course which introduces the student to contemporary computational quantum chemistry (Hartree-Fock, post-Hartree-Fock, and density functional theory methods), using the state of-the-art computer code GAMESS-US running on UNIX workstations and computer servers. Elementary introduction to the UNIX operating system is given. Subjects include: basis sets; optimization of molecular geometry; prediction of molecular properties; calculation of infra-red and Raman spectra; excited electronic states; solvent effects; computational thermochemistry; mechanisms of chemical reactions; visualization of results. Assignments in the course allow the student to acquire practical computational experience that relates to chemistry. Prerequisite: CHEM 282 and one 300-level chemistry course or consent of Instructor.

Winter Term 2021


Capacity: 4
2021-01-11 - 2021-04-16
MWF 13:00 - 13:50 (TBD)

Primary Instructor: M Klobukowski


LAB H1 (44098) REMOTE
Capacity: 4
2021-01-11 - 2021-04-16
F 14:00 - 15:50 (TBD)