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CHEM 8843: Computational
Chemistry
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Description
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.
This is a graduate-level course but should be accessible
to advanced undergraduates. Graduate-level quantum mechanics
is not required, but a good undergraduate-level quantum chemistry
background is expected.
Meetings: MWF 10:05-10:55, Boggs 3-46
Syllabus
HTML Format
PDF Format
Required Textbooks
Frank Jensen, Introduction to Computational Chemistry
(Wiley, New York, 1999).
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)
Computational Quantum Chemistry
Diatomic MO Diagram
Basis Sets
Intro to
Electron Correlation
Geometry Optimization
Molecular Vibrations
Computing Thermodynamic Quantitites
Nondynamical Electron Correlation
Other handouts:
Elementary Linear Algebra
Atomic Term
Symbols
Term
Symbol Example
Z-matrix tutorial (USC) (See also Jensen, Appendix E)
Lab Exercises:
Molecular Mechanics
Lab
Electronic Structure
of Atoms Lab
Examples of Polyatomic Orbitals:
BH3
Molecular Orbitals
H2O Molecultar
Orbitals
Announcements
- If you have technical problems with the PDF files,
download them as separate files and open them with
Acroread, they'll work. It's the browser plugin
that causes problems.
© 1999-2005 The Sherrill Group
Georgia Institute of Technology
Last Modified: August 9, 2005
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