MOPAC MANUAL
(Sixth Edition)
by
James J. P. Stewart,
Frank J. Seiler Research Laboratory
United States Air Force Academy
CO 80840
October 1990
CONTENTS
- 1 FORWARD BY PROF. MICHAEL J. S. DEWAR
- 2 PREFACE TO SIXTH EDITION, VERSION 6.00
- 3 UPDATES FROM VERSION 5.00
- 4 ACKNOWLEDGEMENTS
- CHAPTER 1 DESCRIPTION OF MOPAC
- 1.1 SUMMARY OF MOPAC CAPABILITIES
- 1.2 COPYRIGHT STATUS OF MOPAC
- 1.3 PORTING MOPAC TO OTHER MACHINES
- 1.4 RELATIONSHIP OF AMPAC AND MOPAC
- 1.5 PROGRAMS RECOMMENDED FOR USE WITH MOPAC
- 1.6 THE DATA-FILE
- 1.6.1 Example Of Data For Ethylene
- 1.6.2 Example Of Data For Polytetrahydrofuran
- CHAPTER 2 KEYWORDS
- 2.1 SPECIFICATION OF KEYWORDS
- 2.2 FULL LIST OF KEYWORDS USED IN MOPAC
- 2.3 DEFINITIONS OF KEYWORDS
- 2.4 KEYWORDS THAT GO TOGETHER
- CHAPTER 3 GEOMETRY SPECIFICATION
- 3.1 INTERNAL COORDINATE DEFINITION
- 3.1.1 Constraints
- 3.2 GAUSSIAN Z-MATRICES
- 3.3 CARTESIAN COORDINATE DEFINITION
- 3.4 CONVERSION BETWEEN VARIOUS FORMATS
- 3.5 DEFINITION OF ELEMENTS AND ISOTOPES
- 3.6 EXAMPLES OF COORDINATE DEFINITIONS
- CHAPTER 4 EXAMPLES
- 4.1 MNRSD1 TEST DATA FILE FOR FORMALDEHYDE
- 4.2 MOPAC OUTPUT FOR TEST-DATA FILE MNRSD1
- CHAPTER 5 TESTDATA
- 5.1 DATA FILE FOR A FORCE CALCULATION
- 5.2 RESULTS FILE FOR THE FORCE CALCULATION
- 5.3 EXAMPLE OF REACTION PATH WITH SYMMETRY
- CHAPTER 6 BACKGROUND
- 6.1 INTRODUCTION
- 6.2 AIDER
- 6.3 CORRECTION TO THE PEPTIDE LINKAGE
- 6.4 LEVEL OF PRECISION WITHIN MOPAC
- 6.5 CONVERGENCE TESTS IN SUBROUTINE ITER
- 6.6 CONVERGENCE IN SCF CALCULATION
- 6.7 CAUSES OF FAILURE TO ACHIEVE AN SCF
- 6.8 TORSION OR DIHEDRAL ANGLE COHERENCY
- 6.9 VIBRATIONAL ANALYSIS
- 6.10 A NOTE ON THERMOCHEMISTRY
- 6.11 REACTION COORDINATES
- 6.12 SPARKLES
- 6.13 MECHANISM OF THE FRAME IN THE FORCE CALCULATION
- 6.14 CONFIGURATION INTERACTION
- 6.15 REDUCED MASSES IN A FORCE CALCULATION
- 6.16 USE OF SADDLE CALCULATION
- 6.17 HOW TO ESCAPE FROM A HILLTOP
- 6.18 POLARIZABILITY CALCULATION
- 6.19 SOLID STATE CAPABILITY
- CHAPTER 7 PROGRAM
- 7.1 MAIN GEOMETRIC SEQUENCE
- 7.2 MAIN ELECTRONIC FLOW
- 7.3 CONTROL WITHIN MOPAC
- CHAPTER 8 ERROR MESSAGES PRODUCED BY MOPAC
- CHAPTER 9 CRITERIA
- 9.1 SCF CRITERION
- 9.2 GEOMETRIC OPTIMIZATION CRITERIA
- CHAPTER 10 DEBUGGING
- 10.1 DEBUGGING KEYWORDS
- CHAPTER 11 INSTALLING MOPAC
- 11.1 ESP CALCULATION
- APPENDIX A FORTRAN FILES
- APPENDIX B SUBROUTINE CALLS IN MOPAC
- APPENDIX C DESCRIPTION OF SUBROUTINES IN MOPAC
- APPENDIX D HEATS OF FORMATION OF SOME MNDO, PM3 AND AM1 COMPOUNDS
- APPENDIX E REFERENCES