Table of Contents
GAMESS-UK Session 1 Introduction and Program Basics
Session 1: Introduction and Program Basics
Session 2: More Advanced Options
Introduction: Topics
WWW Pages for GAMESS-UK
Why GAMESS-UK was Developed
Hardware Platforms
The GAMESS-UK Serial Benchmark
Machine Costs: Proprietary and Commodity Solutions
Introduction to HPCx
HPCx Technology Phase 1
HPCx Technology Phases 2 & 3
HPCx - Phase 1 Technology at Daresbury
Overview of QM methods
Functionality - Quantum Mechanical Capabilities
SCF Calculations 1.
SCF 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
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
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
Hands-on session
Directory structure
Simple LoadLeveler (HPCx)
IBM’s Loadleveler on HPCx
Visualisation and GAMESS-UK 1. Using Molden
Visualisation and GAMESS-UK 2. Using the CCP1 Python GUI
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