Computational Chemistry (part II) 5650, Spring Semester 2009 (02/23/2009 - 05/08/2009)
CLASS TIME: M W 1:00 - 2:15, SSB 216
INSTRUCTOR: Dr. Viktor N. Nemykin, Office: Chem. 329, Phone: (218) 726-6729
e-mail: vnemykin@d.umn.edu; web page: www.d.umn.edu/~vnemykin/
office hours: M, W, F 9:00 am - 10:00 am or by appointment
COURSE DESCRIPTION:
Chem 5650 is the spring semester computational chemistry class at the first year graduate level. The lecture and practice portions of the course will cover selected topics on application of molecular mechanics, semi-empirical, Ab Initio, and Density Functional Methods to chemical problems . The mentioned topics are approximate course outline and can be change depending on the class performance.
RECOMMENDED LECTURE MATERIALS:
Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian (2003) by Foresman & Frisch
Computational Chemistry (1995) by Grant & Richards
Introduction to Computational Chemistry (1999) by Jensen
COURSE WEB PAGE:
All class materials, including this syllabus and exam grades will be posted and periodically updated on the following web page:
http://www.d.umn.edu/~vnemykin/ComputationalChemistry/
GRADING:
Homeworks (one week) 50 points
Final Exam (1 hour) 150 points
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Total 200 points (2/3 of the total grade)
TENTATIVE TOPICS:
Single point calculations and electronic structure
Taloring of the basis sets for specific needs
Influence of exchange-correlation functionals on geometries and selected spectroscopic properties
Geometry optimization
Calculation of IR & Raman spectra in organic and inorganic compounds
Prediction of NMR and EPR spectra
Modelling of excited states in gase-phase and solution
Predicting of CD spectra in simple organic molecules
Modelling of Moessbauer parameters in iron-containing systems
Final Exam will be conducted during last class , 1:00 to 2:15 pm
Individuals who have any disability, either permanent or temporary, which
might affect their ability to perform in this class are encouraged to inform
their instructor at the start of the semester. Adaptation of the methods,
materials or testing may be made as required for equitable participation.
*Disability accommodations will be provided upon request.
Please call Penny Cragun, Access Center, 726-8727.