The GAMESS-UK Tutorial Session 2 More Advanced Options

10/24/2004


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Table of Contents

The GAMESS-UK Tutorial 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

Parallel Implementation of GAMESS-UK

Replicated and Distributed Data Parallel Strategies

Larger Problems - Distributed Data SCF

Global Arrays

Parallel Implementation of GAMESS-UK

Parallel Linear Algebra

Performance on IBM p690 - “Small” case

GAMESS-UK - The GA-based Implementation

Auxilliary Basis Coulomb Fit (I)

Auxilliary Basis Coulomb Fit (ii)

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

Performance of MP2 Gradient Module: High-end and Commodity-based Systems

DFT Analytic 2nd Derivatives Performance Commodity-based Systems - HCTH functional

Moving to Distributed Data. An MPI/ScaLAPACK Implementation of the SCF/DFT module

Implementation and Current Status

Distributed Data Implementation of GAMESS-UK

Biological Benchmark Systems

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

Quantum-Directed Virtual Evolution (QDVE)

The Catalytic Cycle

The Catalytic Complexes

The Genetic Algorithm

QDVE - Implementation

GAMESS-UK Taskfarming harness

SCF Convergence Scheme

Status of QDVE Project

The QM/MM Modelling Approach

Historical Overview

Hybrid Computational Schemes

CHARMM + GAMESS-UK

Enzyme QM/MM Applications

QM/MM Treatment of TIM

QM/MM Applications

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.

Author: M.F. Guest

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