Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 20. EXAMPLES OF COUPLED CLUSTER CALCULATIONS 135 **WAVE FUNCTIONS .CC *CC INPUT .CCSD .NSYM 2 *CCEXCI .NCCEXCI !number of excited states 2 1 !2 states in symmetry 1 and 1 state in symmetry 2 *CCLRSD .DIPOLE **END OF DALTON INPUT Triplet excitation energies can be obtained adding an extra line to .NCCEXCI specifying the number of required triplet excited states for each symmetry class. Note however that linear residues are not available for triplet states (The *CCLRSD sections should be removed). 20.6 Gradient calculation, geometry optimization Available for CCS, CC2, MP2, CCSD and CCSD(T) using integral direct analytic gradient. For a single integral-direct gradient calculation: **DALTON INPUT .DIRECT .RUN WAVE FUNCTIONS **INTEGRAL .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CCSD *DERIVATIVES **END OF DALTON INPUT Note that if several wavefunction models are specified, the gradient calculation is performed only for the “lowest-level” model in the list. For a geometry optimization:
CHAPTER 20. EXAMPLES OF COUPLED CLUSTER CALCULATIONS 136 **DALTON INPUT .OPTIMIZE **INTEGRAL .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INPUT .CC(T) **END OF DALTON INPUT 20.7 R12 methods At present available at the MP2 level. The input for an MP2-R12/A calculation is as follows (the key .AUXBAS is used only if an auxiliary basis is employed): **DALTON INPUT .DIRECT .RUN WAVE FUNCTIONS **INTEGRAL .R12 .AUXBAS **WAVE FUNCTIONS .CC *CC INPUT .MP2 *R12 .NO A’ .NO B **END OF DALTON INPUT
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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 7 Potential energy surfaces
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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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Page 93 and 94: 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
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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 149 and 150: CHAPTER 21. GENERAL INPUT MODULE 14
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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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