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CHEM493 - Computational Chemistry

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 383 or CHEM 282 and one 300-level chemistry course or consent of Instructor.

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