Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE277 .X2TEST Test the contributions to the quadratic response function arising from the X [2] term. Mainly for debugging purposes. 26.1.5 Quadratic response calculation of second order transition moments: *QUADRA with .SINGLE RESIDUE .A2TEST Test the contributions to the quadratic response function arising from the A [2] term. Mainly for debugging purposes. .APROP, .BPROP Specify the operators A and B, respectively. The line following this option should be the label of the operator as it appears in the file AOPROPER. .BFREQ, .FREQUE READ *, NFREQ READ *, FREQ(1:NFREQ) The frequencies ω b in atomic units. Response equations are evaluated at given frequencies. Two lines following this option must contain 1) The number of frequencies, 2) Frequencies. .DIPLEN Sets A and B to x, y, z dipole operators. .DIPLNX Sets A and B to the x dipole operator. .DIPLNY Sets A and B to the y dipole operator. .DIPLNZ Sets A and B to the z dipole operator. .E3TEST Test the contributions to the quadratic response function arising from the E [3] and S [3] terms. Mainly for debugging purposes. .ISPABC READ *, ISPINA,ISPINB,ISPINC Spin symmetry of A-operators (ISPINA), B-operators (ISPINB), and the excitation operator (ISPINC): ”0” for singlet and ”1” for triplet. Default is ”0,0,0”, i.e. all of singlet spin symmetry. Note: triplet operators are only implemented for singlet reference states. .MAXITL Maximum number of iterations for linear equations in this section. Default is 60. .MAXITP Maximum number of iterations in solving the linear response eigenvalue equations. Default is 60. .MAXITO Maximum number of iterations in the optimal orbital algorithm [22]. Default is 5.
CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE278 .MCDBTERM Specifies the calculation of all individual components to the B(0 → f) term of magnetic circular dichroism (MCD). This keyword sets up the calculation so that no further response input is required except .ROOTS. The A operator is set equal to the α component of dipole operator and the B operator to the β component of the angular momentum operator. The resulting ”mixed” two-photon transition moment to state f is then multiplied the dipole-allowed one-photon transition moment from state f (for the γ component, with α ≠ β ≠ γ). [17] .MNFPHO Specifies a phosphorescence calculation using the atomic mean-field approximation for the spin–orbit operator, i.e. the spin-orbit induced singlet-triplet transition. This keyword sets up the calculation so that no further response input is required except .ROOTS; the A operator is set to the dipole operators and the B operator is set to the atomic mean-field spin-orbit operators. The reference state must be a singlet spin state. .PHOSPHORESCENCE Specifies a phosphorescence calculation, i.e. the spin-orbit induced singlet-triplet transition. This keyword sets up the calculation so that no further response input is required except .ROOTS; the A operator is set to the dipole operators and the B operator is set to the spin-orbit operators. [164, 168] The reference state must be a singlet spin state. .PRINT READ *,IPRSMO Print level. Default is 2. .ROOTS READ ’*’,(ROOTS(I) I=1,NSYM) Number of roots. The line following this option contains the number of excited states per symmetry. Excitation energies are calculated for each state and if any operators are given, symmetry-allowed second order transition moments are calculated between the reference state and the excited states. Remember to increase .MAXRM if many frequencies are specified. .SINGLE RESIDUE Required to compute the single residue of the quadratic response function. For the case of dipole operators this corresponds to two-photon transition moments. .THCLR READ *, THCLR Threshold for solving the linear response equations. Default is 10 −3 .
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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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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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