AMPAC 8 User Manual
A
MPAC
User Guide
1. Introduction
Summary of AMPAC 8 Capabilities
Computational Chemistry in Context
Models and Results
2. Special Features of AMPAC
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
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
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. CHN Methods
Introduction
CHN Theory
CHN Dedicated Keywords
Example Calculation
8. Eigenvector Following
Introduction
EF Strategies
Dedicated EF Keywords
9. Electrostatic Potential
ESP Notes and Background
ESP Dedicated Keywords
Differences in the Implementation
Example Calculation
10. Configuration Interaction
Introduction
CI Theory
CI Input
Configuration Interaction Dedicated Keywords
CI Output
11. Polarizability Methods
Introduction
Polarizability using KPOLAR
Polarizability using APOLAR
Polarizability Keywords
Example Calculation: KPOLAR
Example Calculation: APOLAR
12. Simulated Annealing
Introduction
Simulated Annealing Theory
Strategies for Annealing Searches
Annealing Methods
Penalty Functions
Annealing Strategies
Simulated Annealing Dedicated Keywords
Example I ("Floppy" system)
Example II ("Rigid" System)
13. COSMO Solvation Model
Introduction
COSMO Dedicated Keywords
Example Calculation
14. AMSOL Model Module
Introduction
AMSOL Dedicated Keywords
AMSOL Output
Example Calculation
15. Package Administration
Environment Administration (UNIX-based operating systems)
License Administration
Troubleshooting
16. References
