Fall 2009 not offered
This survey of ab initio electronic structure theory studies basis sets, many-body perturbation theory, coupled cluster theory, and density functional methods. These methods will be applied to molecular geometry optimizations, calculations of vibrational frequencies, NMR spectra, and thermochemistry including transition states for chemical reactions. The thermochemical methods covered include the complete basis set (CBS) models.
||Gen Ed Area Dept:
|Course Format: Laboratory||Grading Mode: Graded|
||Prerequisites: CHEM337 OR PHYS214 OR [PHYS315 or PHYS515]
||Fulfills a Major Requirement for: (CHEM-Track A)(CHEM-Track B)
Levine, QUANTUM CHEMISTRY, 5th edition, Prentice Hall, ISBN: 0-13-685512-1
Foresman and Frisch, EXPLORING CHEMISTRY WITH ELECTRONIC STRUCTURE METHODS, 2nd edition, ISBN: 0-9636769-3-8.
|Examinations and Assignments: |
In-class oral final exam. Weekly problem set using computers.
|Additional Requirements and/or Comments: |
This half-credit course will be given the SECOND HALF OF THE SEMESTER. It will run concurrently with CHEM 340. Recommended: Linear Algebra.
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