Table of Contents
The GAMESS-UK Tutorial Session 1 Introduction and Program Basics
Session 1: Introduction and Program Basics
Session 2: More Advanced Options
Overview of QM methods
Hartree Fock Calculations 1.
Hartree Fock Calculations 2.
Derivatives
Analysing the Wavefunction
Density Functional Theory
First-Row Transition Metal-Ligand Bond Lengths (M-L) RMS Deviations from Experiment
Post-HF Calculations 1. Configuration Interaction (CI)
Post-HF Calculations 2. Perturbation Theory
Post-HF Calculations 3. MCSCF, CASSCF and CI
Post-HF Calculations 4. MRDCI and Direct-CI
Post-HF Calculations 5. Coupled Cluster
Response Theory
GAMESS-UK
WWW Pages for GAMESS-UK
Why GAMESS-UK was Developed
Original GAMESS Functionality
Developments I.
Wavefunction Analysis and Properties
Developments II. Expansion of post Hartree-Fock capabilities
Developments II. Expansion of post Hartree-Fock capabilities
Developments III. Excited and Ionised States
Developments IV. DFT Module
Developments V. Solvent Effects
Developments VI. ZORA, VB etc.
Developments VII. Large Molecules and QM/MM
Hardware Platforms
The GAMESS-UK Serial Benchmark
Support and Development
Program Basics
Input Preparation
Invoking GAMESS-UK
The rungamess Script
rungamess - Examples and Environment Variables
Input Structure - A Sample Input
Program Basics
Specification of Geometry
Geometry input
Z-matrix input
Z-matrix Examples
Z-matrix restrictions: Dummy atoms
Treatment of Symmetry I.
Treatment of Symmetry II.
Controlling the Point Group Symmetry
Disabling use of Symmetry
Basis Set Specification
Internal Basis Sets
Internal Basis Sets - Hybrid Specification
General Basis Set Input
Program Basics
RUNTYPE specifications
SCFTYPE specifications
SCF Wavefunctions
SCF Input
Simple Open Shell Examples
Default MO Guess
Guess from Smaller MOs
Conventional and Direct SCF
Density Functional Theory
DFT Calculations I.
DFT Calculations II.
DFT Calculations III.
Program Basics
Geometry Optimisation
Geometry Optimisation
Geometry Optimisation
Internal Co-ordinates and VARIABLES
Simple Optimisation Examples
GAMESS-UK Files: Usage in SCF and DFT Calculations
Section Specification on the Dumpfile
Routing of files
Restarting Calculations
Preparing GAMESS-UK input 1. Using Molden
Visualisation and GAMESS-UK 1. Molden
Visualisation and GAMESS-UK 2. The CCP1GUI
The GUI on Windows XP
Why was it developed?
How is it being developed?
Current capabilities
CCP1GUI Molecule Builder
Visualising Molecules
Driving GAMESS-UK
Visualising Calculation Results I
Visualising Calculation Results II
Impress your friends…
Future Developments
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