MOPAC MANUAL

CONTENTS

Part 1

        1       FORWARD BY PROF. MICHAEL J. S. DEWAR 
        2       PREFACE TO SIXTH EDITION, VERSION 6.00
        3       UPDATES FROM VERSION 5.00 
        4       ACKNOWLEDGEMENTS

Part 2

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

Part 3

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 

Part 4

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

Part 5

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 

Part 6

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 

Part 7

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                

Part 8

CHAPTER 9       CRITERIA                                        
        9.1     SCF CRITERION  
        9.2     GEOMETRIC OPTIMIZATION CRITERIA 
CHAPTER 10      DEBUGGING                                       
        10.1    DEBUGGING KEYWORDS

Part 9

CHAPTER 11      INSTALLING MOPAC                                
        11.1    ESP CALCULATION

Part 10

APPENDIX A      FORTRAN FILES                                   
APPENDIX B      SUBROUTINE CALLS IN MOPAC                       
APPENDIX C      DESCRIPTION OF SUBROUTINES IN MOPAC             

Part 11

APPENDIX D      HEATS OF FORMATION OF SOME MNDO, PM3 AND AM1 COMPOUNDS  
APPENDIX E      REFERENCES