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
- Overview of QM methods and GAMESS-UK functionality.
- Basics 1. Specifying the Geometry and Basis Set.
- Basics 2. SCF and DFT Calculations.
- Basics 3. Geometry Optimisation.
- Running GAMESS-UK; File usage, rungamess, GAMESS-UK output and visualisation of results.
- Information for the hands-on session.
GAMESS-UK Session 2: More Advanced Options
- Analysing the Wavefunction: properties, graphics and PDC.
- DFT - additional options (coulomb fitting, quadrature selection).
- Transition States.
- ECPs and Valence Only calculations.
- Post Hartree Fock calculations (MP2/MP3, MCSCF/CASSCF, Direct-CI, Conventional Selection-CI, CCSD and CCSD(T)).
- Solvation (DRF).
- Multiple RUNTYPE specification.
- Other Analysis Codes (NBO and AIMPAC).
- Trouble Shooting (linear dependence, SCF convergence, geometry optimisation and transition states).
- Parallel Implementations.
- Running with CHARMM.
- Other Developments.
Note that all examples from the hands-on sessions are now included in the GAMESS-UK code distribution (GAMESS-UK/examples/workshop).