Computational Quantum Chemistry (CHM673)

Description

This course aims to provide a thorough grounding in the main computational techniques used in modern quantum chemistry. The course is designed in such a way that a significant fraction of the students' time is spent actually using quantum chemistry programs (GAMESS and Q-Chem). In the end of the course the students have to perform an independent computational project related to their research interests and present a seminar to the class. 

Labs

Lab 1. Introduction to WebMO. Koopmans' theorem. [pdf]
IMPORTANT: use SCFTYP=ROHF in step 4 (for calculation of formaldehyde cation)!
A summary of useful websites on molecular orbitals and symmetry: [pdf]
Lab 2. Bond-breaking in H2. [pdf]
Lab 3. Extrapolation techniques for accurate thermochemistry. [pdf]
Relevant reading: performance of correlated methods [pdf]
Lab 4. Electronic excited states. [pdf]
Relevant reading: Krylov's paper about EOM methods [pdf]
Lab 5. SN2 reaction with DFT. [pdf]

To read PDF files please use: Adobe Reader

Homework

Homework 1. Slater determinants [pdf] and reading assignment [pdf]
Homework 2. SCF procedure [pdf]
Homework 3. Koopmans' theorem and basis sets [pdf] Solution [pdf]
Project: assignment 1. [pdf]
Project: assignment 2. [pdf]

Resources

Electronic structure packages and visual software:
GAMESS electronic structure package [webpage, manual, basic intro]
Q-Chem [webpage, manual]
MacMolPlt [webpage]
WebMO [webpage]

Lectures and Notes

How to run a quantum chemistry program: The components of the input file [pdf]
Lectures and Notes from Georgia Tech: [webpage]
Introduction to the Electronic Structure of Atoms and Molecules by Dr. Richard F.W. Bader [webpage]
Introduction to Molecular Orbital Theory. Henry Rzepa's collection [webpage]
Mark Bishop's Chemistry Site: MO Theory [webpage]
Virtual Chemistry Experiments by David N. Blauch: Molecular Orbital Theory [webpage]
Virtual chemistry: Molecular Orbitals and Molecular Structure [webpage]