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)
||Past Enrollment Probability: Not Available
|Major Readings: Wesleyan RJ Julia Bookstore
Foresman & Frisch, EXPLORING CHEMISTRY WITH ELECTRONIC STRUCTURE METHODS 3rd ed. 0963676938
|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 is the second half of CHEM 340, covering computational quantum chemistry. It is offered as a separate course for the convenience of students with a strong background in basic quantum mechanics, who do not need the first half of Chem 340. Recommended: Linear Algebra.
|Instructor(s): Petersson,George A. Times: ...W... 02:00PM-06:00PM; Location: SCIE74; |
|Total Enrollment Limit: UNL||SR major: UNL||JR major: UNL|| || |
|Seats Available: UNL||GRAD: X||SR non-major: UNL||JR non-major: UNL||SO: UNL||FR: UNL|
|Drop/Add Enrollment Requests|
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