Table of Contents
Overview of Computational Chemistry
Uses of Computational Chemistry
Solution vs. approximation
Ab Initio methods
Semiempirical methods
Density Functional Theory (DFT)
Molecular Mechanics
Molecular Dynamics
Band structures
Doing a computational research project
Thumb rules for choosing a method
Use molecular dynamics or Monte Carlo for
Use molecular mechanics for
Use semiempirical methods for
Use ab initio and DFT techniques for
Use correlated ab initio techniques for
Properties & Techniques
Properties & techniques
Properties & techniques
Difference between software packages
Chemistry codes on the AREN Cray
Chemistry codes on the AREN Cray
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Author: Dr. David Young, AREN Analyst, AU
Email: asndyc01@asc.edu
Home Page: www.asc.edu
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