Chemistry 185/285: Methods in Computational Chemistry

Spring Quarter, 2001

Tuesdays/Thursdays: 11:00-12:20 am

San Diego Supercomputer Center: Room 408 (mostly)


Text: No specific text. However, note the following reference materials:

  • * Reviews in Computational Chemistry, Volumes 1-4, Kenny B. Lipkowitz

    and Donald B. Boyd, Eds., VCH Publishers, 1992-1993.


  • Ab Initio Molecular Orbital Theory, Warren J. Hehre, Leo Radom, Paul v.R.

    Schleyer, John A. Pople, Eds., John Wiley & Sons Inc., 1986.


  • Modern Quantum Chemistry: Introduction to Advanced Electronic Structure

    Theory, Attila Szabo and Neil S. Ostlund, Dover Books, 1982.


  • Chemical Applications of Group Theory, F. Albert Cotton, 1990.


  • Molecular Mechanics, Ulrich Burkert and Norman L. Allinger, ACS

    Monograph, 1982.


  • A Handbook of Computational Chemistry: A Practical Guide to Chemical

    Structure and Energy Calculations, Tim Clark, Ed., John Wiley & Sons Inc., 1985.


  • Dynamics of Proteins and Nucleic Acids, J. Andrew McCammon and Stephen

    C. Harvey, Cambridge University Press, 1988.


  • Density Functional Methods in Chemistry, Jan K. Labanowski, Jan W.

    Andzelm, Eds., Springer-Verlag, 1991.


  • Introduction to Computational Chemistry, F. Jensen, Wiley, 1999.

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

Specific Models:

A. Empirical Models (Baldridge)

  1. Ab Initio Models (Persson)

a. Basic quantum mechanics and mathematics

    1. Atomic units
    2. Hydrogen Atom
    3. Born-Oppenheimer Approximation
    4. LCAO method
    5. Hartree-Fock/Closed and open shell SCF
    6. Basis sets for atomic and molecular calculations
    7. Semi-Empirical methods
    8. Multiconfigurational SCF (MCSCF)

C. Correlation Methods/Post Hartree-Fock Models (Taylor)

a. Configuration Interaction

b. Møller-Plesset Perturbation

    1. Coupled-Cluster
    2. Properties
    3. Applications
  1. Density Functional Theory Models (Baldridge)
  2. Reaction Pathways, Direct Dynamics, Solvation Models (Baldridge)
  3. Other issues/Special Topics/Open Discussions