Chemistry 185/285: Methods in Computational Chemistry
Spring Quarter, 2001
Tuesdays/Thursdays: 11:00-12:20 am
San Diego Supercomputer Center: Room 408 (mostly)
Dr. Peter Taylor, SDSC 425, 534-5153
Dr. Joakim Persson, SDSC 413, 822-3610
Dr. Kim Baldridge, SDSC 329, 534-5149
Text: No specific text. However, note the following reference materials:
and Donald B. Boyd, Eds., VCH Publishers, 1992-1993.
Schleyer, John A. Pople, Eds., John Wiley & Sons Inc., 1986.
Theory, Attila Szabo and Neil S. Ostlund, Dover Books, 1982.
Structure and Energy Calculations, Tim Clark, Ed., John Wiley & Sons Inc., 1985.
C. Harvey, Cambridge University Press, 1988.
Andzelm, Eds., Springer-Verlag, 1991.
Course Objectives: Chemistry 185/285 is a one quarter special topics course designed as an introduction to computational methods and practical quantum chemistry. Our goal is to provide a general overview of computational quantum chemistry methodologies, and give a more intuitive feel for the appropriateness of the different methodologies for specific applications. The minimum learning goals include:
* Basic understanding of theoretical and computational chemistry methodologies and terminology.
* When and how to appropriately apply computational chemistry methods to chemically relevant problems.
Homework will be assigned regularly. Homework will not be graded in detail, but we will collect it, record whether you handed it in (and how much of it), and may use it to decide grades in borderline cases. Much more importantly, working the problems is CRUCIAL to your understanding of the material and for good performance on the exams. One exception to this is the final set of homework, which will count towards your final grade for the class.
Exams and Grading: A take home final will be given.
General remarks. This course is extremely fast paced. The number of topics that we feel necessary to cover to give a complete overview of computational methods to date dictates this pace. In addition, because of the wide variety of student backgrounds and general knowledge of computers, there is no time to actually do hands on research projects for this course. We will, however, have several computer lab sessions. At such a time as this course expands into a two or three quarter sequence, a more rigorous hands-on component will be included.
Chem 185/285 Syllabus:
Introduction: Models for Determination of Structure, Reactivity, and Properties
A. Empirical Models (Baldridge)
a. Basic quantum mechanics and mathematics
C. Correlation Methods/Post Hartree-Fock Models (Taylor)
a. Configuration Interaction
b. Møller-Plesset Perturbation