The GAMESS-UK Tutorial Session 1 Introduction and Program Basics

10/24/2004


Click here to start


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

Author: M.F. Guest

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