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CHEM 6485: Computational Chemistry


This introductory course in computational chemistry will discuss molecular mechanics, semiempirical, and particularly ab initio approaches. The course will be project-based, 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 graduate-level course but should be accessible to advanced undergraduates. Graduate-level 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


PDF 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

Project HTML   HTML Format
Project PDF   PDF Format


A Brief Review of Elementary Quantum Chemistry:

quantrev notes HTML   HTML Format
quantrev notes PDF   PDF Format

Lecture Notes:

PDF   Intro to Molecular Mechanics (more detail)
PES   Potential Energy Surfaces
EST PDF   Computational Quantum Chemistry
MOs for diatomics   Diatomic MO Diagram
Basis Sets PDF   Basis Sets
Correlation PDF   Intro to Electron Correlation
Geometry Opt PDF   Geometry Optimization
Vibrations PDF   Molecular Vibrations
Thermo PDF   Computing Thermodynamic Quantitites
Nondynamical PDF   Nondynamical Electron Correlation
Practical PDF   Practical Advice for Quantum Chemical Computations
Performance PDF   Performance of Quantum Chemistry Methods

Other handouts:

Linear Algebra   Elementary Linear Algebra
Atomic Term Symbols   Atomic Term Symbols
Term Symbol Example   Term Symbol Example

Z-matrix tutorial (USC) (See also Jensen, Appendix E)

Lab Exercises:

Molecular Mechanics Lab   Molecular Mechanics Lab
Electronic Structure of Atoms Lab   Electronic Structure of Atoms Lab

Examples of Polyatomic Orbitals:

BH3 Molecular Orbitals
H2O Molecultar Orbitals


© 1999-2008 The Sherrill Group
Georgia Institute of Technology
Last Modified: January 4, 2009