Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE269 SOPPA(CCSD) flag requires that the preceding coupled cluster calculation has generated the CCSD amplitudes and written them to disk (set .RUN RESPONSE in **DALTON input, .HF and .CC in **WAVE FUNCTIONS and .SOPPA(CCSD) in *CC INPUT). See example input in Chapter 5. .SOPW4 Calculate explicitly the W4 term described by Oddershede et al. [50]. This term is already included in the normal SOPPA or SOPPA(CCSD) result, and used mostly for comparing to older calculations. Note that this keyword requires that .SOPPA or .SOPPA(CCSD)is set. .TRPFLG Triplet flag. This option is set whenever triplet (spin-dependent) operators must be used in a response calculation [163, 164]. This flag forces triplet linear response for *LINEAR, both for second order properties and electronic excitations (without and with .SINGLE RESIDUE). 26.1.2 Linear response calculation: *LINEAR A linear response [163, 165] calculation is performed for a given choice of operators, - 〈〈A; B〉〉 ω . (Note that minus the linear response properties are written to output.) In the same response calculation these linear response properties can be calculated together with excitation energies and with long range dispersion coefficients, but not together with quadratic or cubic response. .ABOCHK Sets up the orbital part of the E [2] and S [2] used in solving the linear response equation. Mainly for debugging purposes. .DIPLEN Sets A and B to dipole operators. .DIPLNX/Y/Z Sets A and B to the X, Y, or Z component of the dipole length operators, respectively. .DIPMAG Sets A and B to angular momentum operators. .DIPMGX/Y/Z Sets A and B to the X, Y, or Z component of the angular momentum operators. .DIPVEL Sets A and B to the dipole velocity operators. .DIPVLX/Y/Z Sets A and B to the X, Y, or Z component of the dipole velocity operator, respectively. .FERMI Sets A and B to be all Fermi-contact operators found on the file AOPROPER, i.e. all Fermi-contact operators requested in the **INTEGRALS input module.
CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE270 .FREQUE READ *, NFREQ READ *, FREQ(1:NFREQ) Response equations are evaluated at given frequencies. Two lines following this option must contain 1) The number of frequencies, 2) Frequencies in atomic units. Remember to increase .MAXRM if many frequencies are specified. .ISTOCK Selects the starting row in setting up the orbital parts of E [2] and S [2] using the keyword .ABOCHK. Default is 1. Mainly for debugging purposes. .MAX IT READ (LUCMD,*) MAXITL Maximum number of iterations for solving a linear response equation. Default is 60. .MAXITO READ (LUCMD,*) MAXITO Maximum number of iterations in the optimal orbital algorithm [22]. Default is 5. .MAXOCK Selects the last row in setting up the orbital parts of E [2] and S [2] using the keyword .ABOCHK. Default is 6. Mainly for debugging purposes. .PRINT READ *,IPRLR Sets print level for linear response module. Default is 2. .PROPRT READ ’(A)’, LABEL Sets A and B to a given operator with label; LABEL. (The calculation of the operator must be specified to the integral module, see section 22.) This keyword may be repeated for different properties. .PV PSO Sets A and B in the linear response function to the parity-violating operator and the complete list of paramagnetic spin-orbit integrals. The .TRPFLG keyword will also be set by this option. .PV SO Sets A and B in the linear response function to the parity-violating operator and the complete list of paramagnetic spin-orbit integrals. The .TRPFLG keyword will also be set by this option. .PV SO1 Sets A and B in the linear response function to the parity-violating operator and the one-electron spin–orbit integrals. The .TRPFLG keyword will also be set by this option.
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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 27. COUPLED-CLUSTER CALCULA
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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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