Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 27. COUPLED-CLUSTER CALCULATIONS, CC 297 27.2 Ground state first-order properties: *CCFOP In this Section, the keywords for the calculation of ground-state first-order (one-electron) properties are described. The calculation is evoked with the *CCFOP flag followed by the appropriate keywords as described in the list below. Note that *CCFOP assumes that the proper integrals are written on the AOPROPER file, and one therefore has to set the correct property integral keyword(s) in the **INTEGRALS input Section. For properties that have both an electronic and a nuclear contribution, these will be printed separately with a print level of 10 or above. The calculation of first-order properties is implemented for the coupled cluster models CCS (which gives SCF first-order properties), CC2, MP2, CCD, CCSD and CCSD(T). By default, the chosen properties include orbital relaxation contributions, i.e. they are calculated from the relaxed CC (or MP) densities. To disable orbital relaxation for the CC2 and CCSD models, see .NONREL below. Relaxation is always included for MP2. Note also that the present implementation does not allow for CC2 relaxed first-order properties in the frozen core approximation (.FREEZE and .FROIMP, see Sec. 27.1). For details on the implementation, see Refs. [181, 182, 183]. Reference literature: A. Halkier, H. Koch, O. Christiansen, P. Jørgensen, and T. Helgaker J. Chem. Phys., 107, 849, (1997). K. Hald, A. Halkier, P. Jørgensen, S. Coriani, C. Hättig, T. Helgaker J. Chem . Phys., 118, 2985, (2003) ‘ .2ELDAR Calculate relativistic two-electron Darwin term. .ALLONE Calculate all first-order properties described in this Section (all corresponding property integrals are needed). .DIPMOM Calculate the permanent molecular electric dipole moment (DIPLEN integrals). .NONREL Compute the properties using the unrelaxed CC densities instead of the default relaxed densities. .NQCC Calculate the electric field gradients at the nuclei (EFGCAR integrals). .OPERAT READ (LUCMD,’(1X,A8)’) LABPROP Calculate the electronic contribution to the property defined by the operator label LABPROP (corresponding LABPROP integrals needed).
CHAPTER 27. COUPLED-CLUSTER CALCULATIONS, CC 298 .QUADRU Calculate the permanent traceless molecular electric quadrupole moment (THETA integrals). Note that the origin is the origin of the coordinate system specified in the MOLECULE.INP file. .RELCOR Calculate scalar-relativistic one-electron corrections to the ground-state energy (DARWIN and MASSVELO integrals). .SECMOM Calculate the electronic second moment of charge (SECMOM integrals). .TSTDEN Calculate the CC energy using the two-electron CC density. Programmers keyword used for debugging purposes—Do not use.
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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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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
Page 351 and 352: BIBLIOGRAPHY 342 [168] H. Ågren, O
Page 353 and 354: BIBLIOGRAPHY 344 [194] W. T. Raynes
Page 355 and 356: 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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