Basic ab initio quantum chemistry
 
  1. Preface
  2. Theoretical foundations
  3. Outline of a calculation
  4. How to use Gaussian or How to use Gamess
  5. Some simple examples
  6. Comprehension test
  7. Assumptions
  8. Capabilities
  9. Applications
  10. Limitations, strengths & reliability
  11. Further exercises and case studies
  12. Pioneering ab initio scientists
  13. Glossary
  14. Bibliography
  15. Energy conversion factors
  16. Comments


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Direct use of interfaces for this module.

LOOK HERE FOR ASSIGNMENT DETAILS (Kept for historical reasons).

As an alternative to our interfaces to Gamess and Gaussian try the WebMO interface.

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Last updated: 8 May 2011