Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 27. COUPLED-CLUSTER CALCULATIONS, CC 291 **END OF DALTON INPUT Several models can be calculated at the same time by specifying more models in the CC input section. The models supported in the CC program are CCS[173], MP2[174], CC2[173], the CIS(D) excitation energy approximation [175], CCSD[176], the CCSDR(3) excitation energy approximation[177], CCSD(T)[178], and CC3[179, 180]. Several electronic properties can also be calculated in one calculation by specifying simultaneously the various input sections in the *CC INPUT section as detailed in the following sections. There is also a possibility for performing cavity coupled cluster self-consistentreaction field calculations for solvent modelling [?].
CHAPTER 27. COUPLED-CLUSTER CALCULATIONS, CC 292 27.1 General input for CC: *CC INPUT In this section keywords for the coupled cluster program are defined. In particular the coupled cluster model(s) and other parameters common to all submodules are specified. .B0SKIP Skip the calculation of the B0-vectors in a restarted run. See comments under .IMSKIP. .CC(2) Run calculation for non-iterative CC2 excitation energy model (which is actually the well-known CIS(D) model). .CC(3) Run calculation for CC(3) ground state energy model. .CC(T) Run calculation for CCSD(T) (Coupled Cluster Singles and Doubles with perturbational treatment of triples) model. .CC2 Run calculation for CC2 model. .CC3 Run calculation for CC3 model. .CCD Run calculation for Coupled Cluster Doubles (CCD) model. .CIS Run calculation for CI Singles (CIS) method. .CCR(3) Run calculation for CCSDR(3) excitation energy model. .CCS Run calculation for Coupled Cluster Singles (CCS) model. .CCSD Run calculation for Coupled Cluster Singles and Doubles (CCSD) model. .CCSTST Test option which runs the CCS finite field calculation as a pseudo CC2 calculation. CCSTST disables all terms which depend on the double excitation amplitudes or multipliers. This flag must be set for CCS finite field calculations. .DEBUG Test option: print additional debug output. .E0SKIP Skip the calculation of the E0-vectors in a restarted run. .IMSKIP. See comment under .F1SKIP Skip the calculation of F-matrix transformed first-order cluster amplitude responses in a restarted run. See comment under .IMSKIP. .F2SKIP Skip the calculation of F-matrix transformed second-order cluster amplitude responses in a restarted run. See comment under .IMSKIP.
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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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CHAPTER 11. CALCULATION OF OPTICAL
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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 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 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 25. HF, SOPPA, AND MCSCF MO
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Page 335 and 336: 326 A2: labread Author: Hans Jørge
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Page 339 and 340: Bibliography [1] H. J. Aa. Jensen,
Page 341 and 342: BIBLIOGRAPHY 332 [28] T. Helgaker,
Page 343 and 344: BIBLIOGRAPHY 334 [56] K. Ruud, T. H
Page 345 and 346: BIBLIOGRAPHY 336 [82] K. Ruud, T. H
Page 347 and 348: 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
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