


Description
This introductory course in computational chemistry
will discuss molecular mechanics, semiempirical, and
particularly ab initio approaches. The course
will be projectbased, and students will be encouraged
to pursue projects related to their own research if possible.
The course will highlight the computational algorithms used
to implement the theoretical methods.
This is a graduatelevel course but should be accessible
to advanced undergraduates. Graduatelevel quantum mechanics
is not required, but students will need to become familiar with
some basic concepts from quantum chemistry such as eigenvectors
and eigenvalues, the Schroedinger equation, orbitals,
and variational and perturbational methods. This material
will be reviewed in the first couple of weeks of the class.
Students will learn the basic theory and algorithms behind
computational chemistry methods, and they will also learn
the advantages and disadvantages of these methods and how to
use them to solve problems of interest in chemistry and
molecular sciences.
Meetings: TBA
Syllabus
PDF Format
Required Textbooks
Frank Jensen, Introduction to Computational Chemistry
(Wiley, New York, 1999).
Recommended Textbooks
Attila Szabo and Neil Ostlund,
Modern Quantum Chemistry: Introduction to Advanced Electronic
Structure Theory (Dover, 1996).
Class Project Guidelines
HTML Format
PDF Format
Notes
A Brief Review of Elementary Quantum Chemistry:
HTML
Format
PDF
Format
Lecture Notes:
Intro to Molecular
Mechanics
(more detail)
Potential Energy Surfaces
Computational Quantum Chemistry
Diatomic MO Diagram
Basis Sets
Intro to
Electron Correlation
Geometry Optimization
Molecular Vibrations
Computing Thermodynamic Quantitites
Nondynamical Electron Correlation
Practical Advice for
Quantum Chemical Computations
Performance of Quantum Chemistry Methods
Other handouts:
Elementary Linear Algebra
Atomic Term
Symbols
Term
Symbol Example
Zmatrix tutorial (USC) (See also Jensen, Appendix E)
Lab Exercises:
Molecular Mechanics
Lab
Electronic Structure
of Atoms Lab
Examples of Polyatomic Orbitals:
BH_{3}
Molecular Orbitals
H_{2}O Molecultar
Orbitals
Announcements