Part I. AMPAC™ 10 User Guide

Table of Contents

1. Introduction

New Features in AMPAC 10

Summary of AMPAC™ 10 Capabilities

Computational Chemistry in Context

Models and Results

2. Special Features of AMPAC

Large Molecule Calculations (PSOLVE and SPARSE)

Finding Transition States (CHN and FULLCHN)

Non-local Optimization (ANNEAL, MANNEAL, GANNEAL, and TSANNEAL)

Fast SCF Convergence

3. Semiempirical Methods and Parameters

NDDO Theory

General Theoretical Basis of SAM1

A General Philosophy for Semiempirical Parameterization

The Computational Challenges of Transition Metal Systems

RM1

PM6

Special PM6 Correction Terms

4. Computational Procedures

Wavefunction Optimization

Geometry Optimization

Potential Energy Surfaces (PES)

Characterization of Stationary Points

LOCALIZE

Integration of a Reaction Path in PATH or IRC

Intrinsic Reaction Coordinate (IRC)

Semiempirical Heats of Formation

AMPAC™ Energy Minimizers Near Maxima

5. Presenting Input to the Program

Keywords

Title and Comments

Geometry Specification

Extra Input Data

6. Keywords

Specification of Keywords

Topical List of Major Keywords Used in AMPAC™

Alphabetical List of Major Keywords Used in AMPAC™

7. Sparse Matrix Methods

Introduction

Computational Scaling

Sparse Matrices

Solving for the Density Matrix

Density Matrix Purification

Sparse Matrix Form (Fixed Form vs Let it Grow Strategies)

Considerations for a Sparse Matrix Calculation

Optimization of Very Large Molecules

Steps in a Sparse Matrix Calculation

Limitations/Restrictions for Sparse Matrix Calculations

Sparse Matrix Dedicated Keywords

8. CHN Methods

Introduction

CHN Theory

CHN Dedicated Keywords

9. Eigenvector Following

Introduction

EF Strategies

Dedicated EF Keywords

10. Electrostatic Potential

ESP Notes and Background

ESP Dedicated Keywords

Differences in the AMPAC™ Implementation

11. Configuration Interaction

Introduction

CI Theory

CI Input

Configuration Interaction Dedicated Keywords

12. Polarizability Methods

Introduction

Polarizability using KPOLAR

Polarizability using APOLAR

Polarizability Keywords

13. Simulated Annealing

Introduction

Simulated Annealing Theory

Strategies for Annealing Searches

Annealing Methods

Penalty Functions

Annealing Strategies

Simulated Annealing Dedicated Keywords

14. COSMO Solvation Model

Introduction

COSMO Dedicated Keywords

15. AMSOL Model Module

Introduction

Citation and Acknowledgement

Available AMSOL models

AMSOL Dedicated Keywords

AMSOL Output

16. Package Administration

Environment Administration (UNIX-based operating systems)

License Administration

Troubleshooting

17. References

AM1

AM1 Elemental Parameter Sets

AM1 Frequencies

AM1-FS2

Ab initio vs. Semiempirical Methods

AMSOL Solvation Models

BFGS

BONDS

Cheybshev Expansion Method (CEM)

CG-DMS

CHN and CHAIN

Characterizing Transition States

C.I. Analytical Gradients

COSMO Solvation Model

Coulson Charges Method

DFP Method

Diagonalization

Half-electron

Kinetic Isotope Effect Calculations

Koopmans’ Theorem

LINDH

Localization

LTRD and NEWTON

MECI

MINDO3

MINDO3 Frequencies

MNDO

MNDO Elemental Parameter Sets

MNDO Frequencies

MNDOC

MNDO/d

NDDO/MC

PM3

PM6

Polarizability

Purification of the Density Matrix (PDM)

Reaction Path

RM1

SAM1

SAM1 Frequencies

Sign Matrix Method

Simulated Annealing

SINDO

THERMO

QN-DMS

ZINDO (INDO/S)