Session 1: Introduction and Program Basics
Introduction - HPCx and GAMESS-UK
Brief overview of QM methods and GAMESS-UK functionality
Basics - Input file preparation and job execution
Basics 1. Specifying the Geometry and Basis Set
- Geometry - Internal Coordinates and Cartesians
- Treatment of Symmetry
- Basis Sets - Internal, Hybrid and General
Basics 2. SCF and DFT Calculations
- RUNTYPE and SCFTYPE
- SCF and DFT Wavefunctions - Conventional & Direct
- Starting Vectors
Basics 3. Geometry Optimisation
Running GAMESS-UK
- File Usage
- preparing GAMESS-UK input
- Invoking GAMESS-UK and the rungamess script
- GAMESS-UK output & Visualisation of results
Information for the hands-on session