(last update: December 20, 2006)

Announcements

Final Project Written Reports due no later than Dec. 22, 5:00pm. (can be submitted by e-mail)

Final Project Presentations - Dec. 21, 4:30-6:00. Sushant Sahu, Fadel Shalhout, Tiffany Gaines, MaryBeth Ketko, Sowmya Saiprasad, Huali Wang, Rachelle Rudden, Pahan Godakumbura

Chm8490 - Group Theory with Mathematica; Chm7020 Physical Inorganic Chemistry

Instructions for obtaining ChemDraw / Chem3D

Samples of Term Project Presentations

Presentation 1(write-up)

Presentation 2(write-up)

Presentation 3

Assignments

Guidelines for Assignments

Assignment 1, due Sept. 21

Assignment 2, due Oct. 5

Assignment 3, due Oct. 17

Assignment 4, due Nov. 7

Assignment 5, due Nov. 30

Lectures

Introduction

Potential Energy Surfaces

Molecular Mechanics (Notes)

Introduction to Molecular Orbitals (Notes)

Semi-Empirical Molecular Orbital Methods (Notes)

One Electron Properties

Basis sets

Geometry optimization, Reaction path following (Notes)

Vibrational frequencies

Thermochemistry

Electron Corrleation

Density Functional Theory (Notes)

Model Chemistries (Notes)

SCF Convergence

Solvent Effects (Notes-1) (Notes-2)

Excited States

QM/MM calculations (notes) ONIOM Tutorial

Mid-Term Review

Syllabus for 2006

Syllabus from 2005

Syllabus from 2003

Syllabus from 2001