Chem 126 / 226
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Prof. Bernard Kirtman
Office: Chem 4144, Phone: 893-2217
E-mail: kirtman@chem.ucsb.edu
Website: http://www.chem.ucsb.edu/people/faculty/kirtman/index.shtml
Computational chemistry is a broad subject that includes not only actual numerical calculations but also the theory and molecular modeling on which they are based. With the rapid advance in high speed number-crunching capabilities and the accessibility of numerous multi-faceted software packages it is now routine for experimental projects to have an important computational aspect. Thus, it has become increasingly imperative for all advanced students of chemistry to have at least a cursory knowledge of the computational tools that are available. This course will survey the field and, at the same time, provide the basic theoretical underpinnings as well as the strengths and weaknesses of the methods employed. It will be assumed that the student has a background in quantum and statistical mechanics at the level of an introductory course in physical chemistry. Grades will be based entirely on homework exercises. These exercises will involve, in part, the use of standard computational chemistry computer codes. Since there is much more material than can be included in a one-quarter class it is necessary to make a selection of what will be covered. Roughly the first 2/3 will be devoted to molecular structure and microscopic properties, the last 1/3 to dynamics and macroscopic properties A brief course outline follows (some of the topics may not be covered for lack of time)
Syllabus | General information about the course | |
Textbook | Introduction to Computational Chemistry by Frank Jensen | Amazon/td> |
Textbook | Essentials of Computational Chemistry : Theories and Models | Amazon |
Textbook | Molecular Modelling: Principles and Applications | Amazon |
History | Chem 126/226 Website for Winter 2007 (Kirtman) | Link |
History | Chem 126/226 Website for Winter 2011 (Kahn) | Link |
Software | TINKER Program and Documentation | Link |
Tutorial | Molecules: Building, Minimization, and Conformational Analysis | Link |
Tutorial | Quantum Chemistry: Visualization of Properties | Link |
Tutorial | Quantum Chemistry: Visualization of Natural Localized Bond Orbitals | Link |
Tutorial | Quantum Chemistry: Calculation of Excited States with the CIS method | Link |
Tutorial | Monte Carlo with BOSS | Link |