Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 10. CALCULATION OF MAGNETIC PROPERTIES 87 A coupled cluster calculation of the diamagnetic term of the CTOCD-DZ magnetizability requires the following input: **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .RANGMO .DIPVEL **WAVE FUNCTIONS .CC *CC INPUT .CCS .CCSD *CCLR .OPERAT YDIPVEL ZXRANG ZDIPVEL YXRANG ZDIPVEL ZXRANG XDIPVEL YXRANG XDIPVEL ZXRANG YDIPVEL YXRANG YDIPVEL ZYRANG ZDIPVEL YYRANG ZDIPVEL ZYRANG XDIPVEL YYRANG XDIPVEL ZYRANG YDIPVEL YYRANG YDIPVEL ZZRANG ZDIPVEL YZRANG ZDIPVEL ZZRANG XDIPVEL YZRANG XDIPVEL ZZRANG YDIPVEL YZRANG **END OF DALTON INPUT The value for each component of the CTOCD-DZ diamagnetic contribution to the magnetizability can then be obtained as: χ ∆ αβ = ɛ βλµ >
CHAPTER 10. CALCULATION OF MAGNETIC PROPERTIES 88 where rˆ Oµ ˆLα are the µαRANG operators. Input examples for shieldings and shielding polarizabilities can be found in the test directory. For **RESPONSE calculations of these properties the integrals needed in the **INTEGRALS section are .DIPVEL and .RANGMO for magnetizability, and .DIPVEL and .RPSO for nuclear magnetic shieldings.
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DALTON Release 2 Program Manual C.
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CONTENTS ii 5.1.2 A RASSCF calculat
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CONTENTS iv 16 Vibrational correcti
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CONTENTS vi 24.2.17 *STEP CONTROL .
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Preface This is the documentation f
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CHAPTER 1. INTRODUCTION 2 methodolo
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Chapter 2 New features in Dalton 2.
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CHAPTER 2. NEW FEATURES IN DALTON 6
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CHAPTER 2. NEW FEATURES IN DALTON 8
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Part I DALTON Installation Guide 10
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CHAPTER 3. INSTALLATION 12 document
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CHAPTER 3. INSTALLATION 14 Cray), a
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Chapter 4 Maintenance 4.1 Memory re
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CHAPTER 4. MAINTENANCE 18 One may b
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Chapter 5 Getting started with dalt
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CHAPTER 5. GETTING STARTED WITH DAL
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CHAPTER 6. GETTING THE WAVE FUNCTIO
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CHAPTER 6. GETTING THE WAVE FUNCTIO
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Page 55 and 56: Chapter 7 Potential energy surfaces
Page 57 and 58: CHAPTER 7. POTENTIAL ENERGY SURFACE
Page 73 and 74: Chapter 8 Molecular vibrations In t
Page 75 and 76: CHAPTER 8. MOLECULAR VIBRATIONS 66
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Page 79 and 80: Chapter 9 Electric properties This
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Page 83 and 84: Chapter 10 Calculation of magnetic
Page 85 and 86: CHAPTER 10. CALCULATION OF MAGNETIC
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Page 115 and 116: Chapter 13 Direct and parallel calc
Page 117 and 118: Chapter 14 Finite field calculation
Page 119 and 120: CHAPTER 14. FINITE FIELD CALCULATIO
Page 121 and 122: CHAPTER 15. SOLVENT CALCULATIONS 11
Page 127 and 128: CHAPTER 16. VIBRATIONAL CORRECTIONS
Page 133 and 134: CHAPTER 17. RELATIVISTIC EFFECTS 12
Page 135 and 136: CHAPTER 18. SOPPA AND SOPPA(CCSD) C
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Page 139 and 140: CHAPTER 19. NEVPT2 CALCULATIONS 130
Page 141 and 142: 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 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 24 Molecular wave functions
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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 26 Linear and non-linear re
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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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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
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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
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