GAMESS-UK Session 1 Introduction and Program Basics

08/04/2003


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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

Author: M.F. Guest

Email: m.f.guest@dl.ac.uk