|
May 11, 2024
|
|
|
|
University of Alberta Calendar 2023-2024 [ARCHIVED CATALOG]
|
CHEM 493 - Computational Chemistry Course Career Undergraduate Units 3 Approved Hours 3-0-2 Fee index 6 Faculty Science Department Chemistry Typically Offered either term
Description 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.
|
|