|Advanced ab initio quantum chemistry
Welcome to the module on advanced ab initio quantum chemistry
This module is currently under development. It contains much of the
material that was in module 5, so you do not have to be constantly
going back to module 5 to revise things. You should therefore now be
sufficiently familiar with these pages to skip over various sections.
However, remember that some pages that may appear at first sight to be
identical to the module 5 page may have considerably more material in them.
- Theoretical foundations
- Outline of a calculation
- How to use
- Comprehension test
- Limitations & reliability
- Exercises and case studies
- Getting more out of using the programs
- More theoretical foundations
- Further exercises and case studies
- Pioneering ab initio scientists
Links to all the interfaces
are collected together for convenience.
This module was produced by
Brian Yates and Graeme Cross, and is
Brian Salter-Duke (Northern Territory University, now at Parkville Campus of Monash University),
Margaret Wong (Swinburne University of Technology),
Ted Lloyd (Victoria College of Pharmacy, Monash University),
Brian Yates (University of Tasmania) and
Graeme Cross (Research Associate for the project based at Swinburme University
Last updated: 8 May 2011.