Chem 126 / 226

Computational Chemistry
Fall 2013



Prof. Bernard Kirtman
Office: Chem 4144, Phone: 893-2217

Mission statement

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)

Course Materials

Syllabus General information about the course PDF
Textbook Introduction to Computational Chemistry by Frank Jensen Amazon
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

Computational Chemistry Links

Computational Chemistry List

Course materials by Prof. Bernard Kirtman and Dr. Kalju Kahn, Department of Chemistry and Biochemistry , UC Santa Barbara. 2007-2013