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.
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 experience that relates to chemistry. Term projects focus on chemistry related to student's research area. Not open to students with credit in CHEM 493.