Spartan
Main Page
Acknowledgements
Scope of this Guide
Table of Contents
SECTION I
  Chapter 1
SECTION II
  Chapter 2
  Chapter 3
  Chapter 4
  Chapter 5
  Chapter 6
  Chapter 7
SECTION III
  Chapter 8
  Chapter 9
  Chapter 10
  Chapter 11
  Chapter 12
  Chapter 13
  Chapter 14
  Chapter 15
  Chapter 16
  Chapter 17
APPENDIX A
APPENDIX B
APPENDIX C
APPENDIX D
APPENDIX E
Index
Chapter 15 - Displayメニュー(The Display Menu)
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Table 15-4: 単位換算および定数(Conversion Factors and Constants)
 
   
ANGS2AU Ångstroms to atomic units
AU2ANGS atomic units to Ångstroms
EV2HART eV to hartrees
EV2KCAL eV to kcal/mol
EVTOKJ eV to kJ/mol
HART2KCAL hartrees to kcal/mol
HART2EV hartrees to eV
HART2KJ hartrees to kJ/mol
KCAL2EV kcal/mol to eV
KCAL2HART kcal/mol to hartrees
KCAL2KJ kcal/mol to kJ/mol
KJ2EV kJ/mol to eV
KJ2HART kJ/mol to hartrees
KJ2KCAL kJ/mol to kcal/mol
P1 p
   
 
Table 15-5: ユーザー定義式の例(User Defined Expressions)
 
   
E/area = @ENERGY/@AREA energy divided by surface area
RelE = @ENERGY-@REF (6,@ENERGY)

energy relative to energy of molecule in row 6

Eq = @EXP (-@ENERGY/592.1) equilibrium constant at room temperature
EnergyFilter = @ENERGY<-99.43 "true" (0) for all energies <-99.43
RowFilter = @ROW>10 "true" (0) all entries past row 10