Chemistry 4PB3/6PB3: Computational Methods

Course outline                     Due dates

Assignment #1                   Solution to Assignment#1

Assignment #2                   Solution to Assignment#2

Project #1 - Exploring Gaussian                   Solutions to Project#1

Project #2 - Exploring Gaussian                   Solutions to Project#2               cis-trans-extended-question

Project #3         Instructions                          Possible projects

Gauss View tutorial            Gaussian09 help pages

Semi-empirical methods & parameterization

Introduction to Gaussian09

Getting started -accessing ripper from your laptop

General instructions

MobaXterm - X-windows for a Windows PC (XP, Win-7, Win-8)

Xquartz 2.7.11 for MacOS

X-11 window on Mac OS

Course references

Christopher J. Cramer, Essentials of Computational Chemistry: Theories and Models (Wiley, Chichester, 2004).

Engel & Reid, Physical Chemistry (Pearson, 2006)

Interesting reading

Chemical and Enginering News, Sep 2014 "Computational Chemistry"

Symmetry, Group Theory and Molecular Electronic Structure (lecture notes of Claire Vallance, Ocford, level 2 course)

last changed: 27 Mar 2019 (aph)