A variety of material presented at the first Daresbury Code Workshop(Daresbury Laboratory, 26-28 November, 2001) includes both tutorial and practical sessions dedicated to GAMESS-UK and ChemShell. The following material was presented:

GAMESS-UK Session 1: Introduction and Program Basics

  1. Introduction.
  2. Overview of QM methods and GAMESS-UK functionality.
  3. Basics 1. Specifying the Geometry and Basis Set.
  4. Basics 2. SCF and DFT Calculations.
  5. Basics 3. Geometry Optimisation.
  6. Running GAMESS-UK; File usage, rungamess, GAMESS-UK output and visualisation of results.
  7. Information for the hands-on session.

The associated MS powerpoint Session1 presentation is available in both HTML and PDF

GAMESS-UK Session 2: More Advanced Options

  1. Analysing the Wavefunction: properties, graphics and PDC.
  2. DFT - additional options (coulomb fitting, quadrature selection).
  3. Transition States.
  4. ECPs and Valence Only calculations.
  5. Post Hartree Fock calculations (MP2/MP3, MCSCF/CASSCF, Direct-CI, Conventional Selection-CI, CCSD and CCSD(T)).
  6. Solvation (DRF).
  7. Multiple RUNTYPE specification.
  8. Other Analysis Codes (NBO and AIMPAC).
  9. Trouble Shooting (linear dependence, SCF convergence, geometry optimisation and transition states).
  10. Parallel Implementations.
  11. Running with CHARMM.
  12. Other Developments.

The associated MS powerpoint Session2 presentation is available in both HTML and PDF format (December 2001).

Note that all examples from the hands-on sessions are now included in the GAMESS-UK code distribution (GAMESS-UK/examples/workshop).

ChemShell

The associated MS powerpoint presentation is available in both HTML and PDF format.