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.

  1. Preface
  2. Theoretical foundations
  3. Outline of a calculation
  4. How to use [Gaussian] and [Gamess]
  5. Comprehension test
  6. Assumptions
  7. Capabilities
  8. Applications
  9. Limitations & reliability
  10. Exercises and case studies
  11. Getting more out of using the programs
  12. More theoretical foundations
  13. Further exercises and case studies
  14. Pioneering ab initio scientists
  15. Glossary
  16. Bibliography

Links to all the interfaces are collected together for convenience.

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This module was produced by Brian Salter-Duke, Brian Yates and Graeme Cross, and is copyright.

Project team: 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 of Technology)

Last updated: 8 May 2011.