GAMESS-UK Session 2 More Advanced Options

08/04/2003


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Table of Contents

GAMESS-UK Session 2 More Advanced Options

Contents

Analysing the Wavefunction

Analysis Options - Properties

Analysis Options - Graphics

Graphics - GDEF

Graphics - CALC

Graphics - SURFACE

Analysis options - Potential Derived Charges I.

Analysis options - Potential Derived Charges II.

DFT Calculations: Quadrature Selection

DFT Calculations: Use of the Auxiliary basis Coulomb Fit

DFT Calculations: Use of the Auxiliary basis Coulomb Fit II.

Transition State Location

Generating the Initial Hessian

The Initial Hessian: RUNTYPE HESSIAN

Simple Transition State Location Examples

Effective Core Potentials I.

Effective Core Potentials II.

ECP Basis Sets

Relativistic Calculations (ZORA) I.

Relativistic Calculations (ZORA) II.

Moller Plesset Theory: Energy Evaluation

Moller Plesset Theory: Gradient Evaluation

Moller Plesset Theory: Direct MP2 Implementations

MP2 Gradient Algorithms

MCSCF and CASSCF

Integral Transformation

Direct-CI I.

Direct-CI II.

Direct-CI - 2B2 H2CO+

Direct-CI - Valence CI

Direct-CI - Multi Reference CI

Direct-CI - Properties

Selection-driven Table-CI

Selection-CI - Orbital Numbering and Symmetry

Selection-CI. Default Options

Selection-CI. Expanding the Default Options

Coupled Cluster: CCSD and CCSD(T)

Solvation - DRF

Other RUNTYPE’s

Multiple RUNTYPE Specification I.

Multiple RUNTYPE Specification II.

Other RUNTYPE’s: Examples

Other Analysis Codes 1. NBO

Other Analysis Codes 2. AIMPAC

TroubleShooting

Linearly Dependent Basis Sets

SCF Problems

SCF Problems II.

SCF Convergence Problems

Common Geometry Optimisation Problems 1.

Common Geometry Optimisation Problems 1.

Common Geometry Optimisation Problems 2.

Common Geometry Optimisation Problems 2.

Common Geometry Optimisation Problems 3.

Parallel GAMESS - Summary

Parallel Implementations of GAMESS-UK

Global Arrays

PeIGS 3.0 Parallel Performance

MP2 Gradient Algorithms

Aspects of Running the Parallel Code 1.

Aspects of Running the Parallel Code 2.

Parallel Examples 1. DFT - Explicit J and J-fit on Si8O25H18

Parallel Examples 2. SCF Analytic 2nd Derivatives

Parallel Examples 3. MP2 Gradients

GAMESS-UK. DFT B3LYP Performance IBM SP/p690, High-end and Commodity-based Systems

GAMESS-UK: DFT Calculations

GAMESS-UK: DFT HCTH on Valinomycin. Impact of Coulomb Fitting

SCF Analytic 2nd Derivatives Performance Cray T3E/1200, High-end and Commodity-based Systems

Hands-on session

Author: M.F. Guest

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