CBE 40447/60547 - Spring 2014

Computational Chemistry

Suggested Resources

Sholl and Steckel, Density Functional Theory: A Practical Introduction, Wiley 2009 (ISBN: 047037317)

Cramer, Essentials of Computational Chemistry, Wiley 2004 (ISBN: 0470091827)

Hehre et al., Ab initio Molecular Orbital Theory, Wiley 1986 (ISBN: 0471812412)

Schatz and Ratner, Quantum Mechanics in Chemistry, Prentice Hall 1993 (ISBN: 0137475853)

Szabo and Ostlund, Modern Quantum Chemistry, McGraw-Hill 1989

R. M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University 2004

Homework

Suggested Reading
Resources
Lecture 0
Introduction to Course
Cramer Ch. 1
Lecture 0 notes
Lecture 1
Refresher on Quantum Mechanics
Lecture 2
Basis Sets and the Variational Principle: The H atom
Lecture 2 notes
Cramer Ch. 4
Lecture 3
Hartree, Fock, Slater, and the Many-Electron Problem
Lecture 3 notes
Cramer Ch. 4-5
Szabo Ch. 3-4
Laboratory 1
Introduction to Linux and FDA
Lecture 4
Practical Aspects of Electronic Structure
Lecture 4 notes
Cramer Ch. 6
Laboratory 2
Introduction to GAMESS and Avogadro

Lecture 5
Exploring Potential Energy Surfaces
Lecture 5 notes
Car-Parrinello Dynamics
Sholl and Steckel, 3.3
Cramer Ch. 2.4
Lecture 6
Electron Correlation Methods
Lecture 6 notes
Cramer Ch. 7
 
Lecture 7
Density Functional Theory
Lecture 7 notes
Sholl and Steckel, Ch. 1
Cramer, Ch. 8
Lecture 8
Reaction Thermodynamics and Kinetics
Lecture 9
Solvation Models
Lecture 9 notes
Cramer, Ch. 11
Lecture 10
Plane Waves and Core Potentials
Laboratory 3
Introduction to Vasp
Lecture 11
Electronic Structure in Periodic Systems
Lecture 11 notes
Sholl and Steckel, Ch. 2 & 3
Laboratory 4
Running Vasp for Periodic Systems
Lecture 12
Practical Supercell Calculations
Lecture 13
Surfaces