AMPAC 8 User Manual
A
MPAC
8 User Manual
Michael J. S.
Dewar
Andrew J.
Holder
Roy D.
Dennington
,
II
Daniel A.
Liotard
Donald G.
Truhlar
Todd A.
Keith
John M.
Millam
C. David
Harris
Copyright © 1994, 1997, 2004 Semichem, Inc. All rights reserved.
i. Contributors
ii. Citation
iii. Abbreviations
iv. Conventions Used in This Manual
v. Preface to AMPAC 4.0 Manual
vi. Preface to AMPAC 5.0 Manual
vii. Preface to AMPAC 7.0 Manual
viii. Preface to AMPAC 8 Manual
I. AMPAC User Guide
1. Introduction
2. Special Features of AMPAC
3. Semiempirical Methods and Parameters
4. Computational Procedures
5. Presenting Input to the Program
6. Keywords
7. CHN Methods
8. Eigenvector Following
9. Electrostatic Potential
10. Configuration Interaction
11. Polarizability Methods
12. Simulated Annealing
13. COSMO Solvation Model
14. AMSOL Model Module
15. Package Administration
16. References
II. AMPAC Examples
17. A Typical Calculation
18. Cartesian Frequencies and Thermodynamics (FORCE)
19. Internal Coordinate Frequencies and Gradients (LTRD)
20. Reaction Pathway
21. Two-Dimensional Grid Search
22. Intrinsic Reaction Coordinate (IRC) Calculation
23. PATH Calculation with Transition Vector
24. Use of Partial Charge Sparkles
III. AMPAC User Reference
A. Keyword Reference
B. Utilities
C. Error Messages
D. Data Files
E. Debugging
F. Obsolete Keywords
Index
List of Figures
4.1.
Potential energy along a reaction coordinate
4.2.
Steps for proper refinement and confirmation of a transition state
4.3.
Cyclooctatetraene "bathtub" conformation
4.4.
Cyclooctatetraene planar geometry
5.1.
Bond Lengths and Bond Angle for Water
5.2.
Newman Projection Showing Dihedral Angle Definition
5.3.
Examples of dihedral angle definitions: Methanol
5.4.
Examples of dihedral angle definitions: Ethene
5.5.
A z-matrix for acetylene using dummy atoms
5.6.
A z-matrix for benzene
5.7.
A z-matrix for benzene using a dummy atom
12.1.
Example of a Relatively Rigid System
12.2.
Trans-minimum
12.3.
Cis-minimum
13.1.
Schematic representation of the Solvent Accessible Surface (SAS)
21.1.
Inversion of 1,5-hexadiene
24.1.
Water molecule polarized by two "sparkles."
A.1.
C.I. Active Space Definition
List of Tables
1.1.
Information Available from Computational Methods
3.1.
MINDO3 Atom Pair Parameters
3.2.
AM1, PM3, MNDO, MNDOC, MNDO/d, SAM1, and SAM1D Elemental Parameter Sets
4.1.
Default Values of SCFCRT
5.1.
Optimization Flags
5.2.
Sparkles
5.3.
Section Markers for Extra Input Data
5.4.
Symmetry Functions
10.1.
Possible microstates with 2 CI-active MOs
24.1.
Effect of presence of sparkles
A.1.
Symmetry Numbers
