Geochemical Modeling Short Course Begins: January 31, 2005 ESS 081, 1pm-2pm Mondays Matthew Wander Office: ESS 205 mwander@notes.cc.sunysb.edu
The weekly hands-on seminar on computational approaches based on the code Gaussian will start on: Monday January 31 and continue through out the semester every Monday in ESS 081, 1:00-2:00pm. Matthew Wander, our resident Gaussian expert, will be leading the discussion and problem-solving sessions using the computer room in ESS 081. Each PC will have Gaussian installed. In this way, an entire group can work through example problems in real time. A list of tentative topics is given below in two parts, one basic and one advanced. Click here to go down to the Class Notes for important postings. Part I -- Basics Schrodinger Equation and Model Chemistries Single Point Calculations Geometry Optimization Frequency Calculations Basis Set Effects More on Selecting Methods Part II -- Advanced Topics High Accuracy Energy Models Reaction Path Calculations Modeling Excited States Modeling Systems in Solution Crystals and Periodic Boundary Conditions Surfaces Good background reading: Essentials of Computational Chemistry : Theories and Models by Christopher J. Cramer, John Wiley & Sons (April 27, 2002) The "course text": Foresman and Frisch, "Exploring Chemistry with Electronic Structure Methods" published by gaussian available on their website.
Class Notes: An Introductory Q & A to Gaussian 03 A power point presentation that Matthew gave to CEMS on Oct. 13, 2004. January 31, 2005-Class Lecture Notes # 1 February 7, 2005-Class Lecture Notes # 2 February 14, 2005-Class Lecture Notes # 3 February 21, 2005-There are NO Class Lecture Notes # 4 to be posted. February 28, 2005-Class Lecture Notes # 4 IR and NMR Spectroscopy March 7, 2005-Class Lecture Notes # 5 March 28, 2005-Class Lecture Notes # 6 UV Vis

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Last modified January 24, 2005
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