Introduction to Computational Chemistry

Introduction

The session serves as an introduction to the field of molecular modeling and focuses on the four major methods in use:

• Molecular Mechanics
• Ab Initio
• Semiempirical
• Density Functional Theory

Some of the advantages and disadvantages of these four approaches will also be discussed. The Laboratory is an introduction to the interfaces used to construct molecules and perform simple calculations.

Lectures

To view the lecture, please download the Adobe PDF of Introduction to Computational Chemistry - Lecture

Lab Exercises

To view the lab, please download the Adobe PDF of:
CAChe Version - Lab
Spartan Version - Lab
Chem3D Version - Lab
HyperChem Version - Lab
PC Model Version - Lab
Gaussian Version - Lab
WebMO Version - Lab

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This project is supported, in part, by the

National Science Foundation

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and not necessarily those of the National Science Foundation.