- Page 1 and 2: DALTON Release 2 Program Manual C.
- Page 3 and 4: CONTENTS ii 5.1.2 A RASSCF calculat
- Page 5: CONTENTS iv 16 Vibrational correcti
- Page 9 and 10: Preface This is the documentation f
- Page 11 and 12: CHAPTER 1. INTRODUCTION 2 methodolo
- Page 13 and 14: Chapter 2 New features in Dalton 2.
- Page 15 and 16: CHAPTER 2. NEW FEATURES IN DALTON 6
- Page 17 and 18: CHAPTER 2. NEW FEATURES IN DALTON 8
- Page 19 and 20: Part I DALTON Installation Guide 10
- Page 21 and 22: CHAPTER 3. INSTALLATION 12 document
- Page 23 and 24: CHAPTER 3. INSTALLATION 14 Cray), a
- Page 25 and 26: Chapter 4 Maintenance 4.1 Memory re
- Page 27 and 28: CHAPTER 4. MAINTENANCE 18 One may b
- Page 29 and 30: Chapter 5 Getting started with dalt
- Page 31 and 32: CHAPTER 5. GETTING STARTED WITH DAL
- Page 33 and 34: CHAPTER 5. GETTING STARTED WITH DAL
- Page 35 and 36: CHAPTER 5. GETTING STARTED WITH DAL
- Page 37 and 38: CHAPTER 5. GETTING STARTED WITH DAL
- Page 39 and 40: CHAPTER 5. GETTING STARTED WITH DAL
- Page 41 and 42: CHAPTER 6. GETTING THE WAVE FUNCTIO
- Page 43 and 44: CHAPTER 6. GETTING THE WAVE FUNCTIO
- Page 45 and 46: CHAPTER 6. GETTING THE WAVE FUNCTIO
- Page 47 and 48: CHAPTER 6. GETTING THE WAVE FUNCTIO
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- Page 55 and 56: Chapter 7 Potential energy surfaces
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CHAPTER 7. POTENTIAL ENERGY SURFACE
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CHAPTER 7. POTENTIAL ENERGY SURFACE
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CHAPTER 7. POTENTIAL ENERGY SURFACE
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CHAPTER 7. POTENTIAL ENERGY SURFACE
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CHAPTER 7. POTENTIAL ENERGY SURFACE
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CHAPTER 7. POTENTIAL ENERGY SURFACE
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CHAPTER 7. POTENTIAL ENERGY SURFACE
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CHAPTER 7. POTENTIAL ENERGY SURFACE
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Chapter 8 Molecular vibrations In t
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CHAPTER 8. MOLECULAR VIBRATIONS 66
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CHAPTER 8. MOLECULAR VIBRATIONS 68
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Chapter 9 Electric properties This
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CHAPTER 9. ELECTRIC PROPERTIES 72 .
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Chapter 10 Calculation of magnetic
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CHAPTER 10. CALCULATION OF MAGNETIC
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CHAPTER 10. CALCULATION OF MAGNETIC
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CHAPTER 10. CALCULATION OF MAGNETIC
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CHAPTER 10. CALCULATION OF MAGNETIC
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CHAPTER 10. CALCULATION OF MAGNETIC
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CHAPTER 10. CALCULATION OF MAGNETIC
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CHAPTER 10. CALCULATION OF MAGNETIC
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CHAPTER 11. CALCULATION OF OPTICAL
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CHAPTER 11. CALCULATION OF OPTICAL
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CHAPTER 11. CALCULATION OF OPTICAL
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CHAPTER 11. CALCULATION OF OPTICAL
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CHAPTER 11. CALCULATION OF OPTICAL
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CHAPTER 12. GETTING THE PROPERTY YO
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CHAPTER 12. GETTING THE PROPERTY YO
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CHAPTER 12. GETTING THE PROPERTY YO
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Chapter 13 Direct and parallel calc
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Chapter 14 Finite field calculation
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CHAPTER 14. FINITE FIELD CALCULATIO
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CHAPTER 15. SOLVENT CALCULATIONS 11
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CHAPTER 15. SOLVENT CALCULATIONS 11
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CHAPTER 15. SOLVENT CALCULATIONS 11
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CHAPTER 16. VIBRATIONAL CORRECTIONS
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CHAPTER 16. VIBRATIONAL CORRECTIONS
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CHAPTER 16. VIBRATIONAL CORRECTIONS
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CHAPTER 17. RELATIVISTIC EFFECTS 12
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CHAPTER 18. SOPPA AND SOPPA(CCSD) C
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CHAPTER 18. SOPPA AND SOPPA(CCSD) C
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CHAPTER 19. NEVPT2 CALCULATIONS 130
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CHAPTER 20. EXAMPLES OF COUPLED CLU
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CHAPTER 20. EXAMPLES OF COUPLED CLU
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CHAPTER 20. EXAMPLES OF COUPLED CLU
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Chapter 21 General input module In
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CHAPTER 21. GENERAL INPUT MODULE 14
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CHAPTER 21. GENERAL INPUT MODULE 14
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CHAPTER 21. GENERAL INPUT MODULE 14
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CHAPTER 21. GENERAL INPUT MODULE 14
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CHAPTER 21. GENERAL INPUT MODULE 14
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CHAPTER 21. GENERAL INPUT MODULE 15
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CHAPTER 21. GENERAL INPUT MODULE 15
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CHAPTER 21. GENERAL INPUT MODULE 15
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CHAPTER 21. GENERAL INPUT MODULE 15
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CHAPTER 21. GENERAL INPUT MODULE 15
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CHAPTER 21. GENERAL INPUT MODULE 16
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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CHAPTER 22. INTEGRAL EVALUATION, HE
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Chapter 23 molecule input style The
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CHAPTER 23. MOLECULE INPUT STYLE 18
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CHAPTER 23. MOLECULE INPUT STYLE 19
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CHAPTER 23. MOLECULE INPUT STYLE 19
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CHAPTER 23. MOLECULE INPUT STYLE 19
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CHAPTER 23. MOLECULE INPUT STYLE 19
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CHAPTER 23. MOLECULE INPUT STYLE 19
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CHAPTER 23. MOLECULE INPUT STYLE 20
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Chapter 24 Molecular wave functions
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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CHAPTER 24. MOLECULAR WAVE FUNCTION
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Chapter 25 HF, SOPPA, and MCSCF mol
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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CHAPTER 25. HF, SOPPA, AND MCSCF MO
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Chapter 26 Linear and non-linear re
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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CHAPTER 26. LINEAR AND NON-LINEAR R
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Chapter 27 Coupled-cluster calculat
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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Part IV Appendix: DALTON Tool box 3
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326 A2: labread Author: Hans Jørge
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328 Need 0 0 0 Need 0 0 z Need 0 0
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Bibliography [1] H. J. Aa. Jensen,
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BIBLIOGRAPHY 332 [28] T. Helgaker,
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BIBLIOGRAPHY 334 [56] K. Ruud, T. H
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BIBLIOGRAPHY 336 [82] K. Ruud, T. H
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BIBLIOGRAPHY 338 [107] C. Angeli, S
- Page 349 and 350:
BIBLIOGRAPHY 340 [133] R. van Leeuw
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BIBLIOGRAPHY 342 [168] H. Ågren, O
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BIBLIOGRAPHY 344 [194] W. T. Raynes
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Index **DALTON, 21, 50, 57, 59, 67,
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INDEX 348 .C10LMO, 276 .C10SPH, 275
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INDEX 350 CTOCD-DZ,CTOCD-DZ diamagn
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INDEX 352 eigenvector, 148, 150 ele
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INDEX 354 coordinate system, 48 equ
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INDEX 356 iteration number DIIS, ma
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INDEX 358 .MP2, 70, 73-77, 79, 90,
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INDEX 360 nuclear dipole moment, 10
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INDEX 362 print level, 138 *PRINT L
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INDEX 364 .RESTPP, 267 restricted-u
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INDEX 366 spin-rotation constant, 7
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INDEX 368 amplitude, 101 transition