Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE289 .SCALED Uses the approximate 1-electron spin-orbit operator with scaled nuclear charges taken from Ref. [172] for evaluating the paramagnetic contributions. .ZERO READ(LUCMD,’(A80)’)G_LINE This option is mainly for linear molecules in a Σ state. Specifying e.g. ”ZZ” on the input line instructs the program to skip the calculation of the paramagnetic contribution to g zz .
Chapter 27 Coupled-cluster calculations, CC The coupled cluster program cc is designed for large-scale correlated calculations of energies and properties using a hierarchy of coupled cluster models: CCS, CC2, CCSD, and CC3, as well as standard methods such as MP2 and CCSD(T). The program offers almost the same options as the other parts of the <strong>Dalton</strong> program for SCF and MCSCF wave functions. It thus contains a wave function optimization section and a response function section where linear, quadratic and cubic response functions and electronic transition properties are calculated. For CC3 however, it is only possible to calculate the wave function and singlet excitation energies. At the moment, molecular gradients are available up to the CCSD(T) level [?] for ground states. London orbitals have so far not been implemented for the calculation of magnetic properties. In the <strong>manual</strong>, more details can be found about the specific implementations. An additional feature of the program is that all levels of correlation treatment have been implemented using integral-direct techniques making it possible to run calculations using large basis sets [?]. In this chapter the general structure of the input for the coupled cluster program is described. The complete input for the coupled cluster program appears as sections in the input for the sirius program, with the general input in the input section *CC INPUT. In order to get into the CC program one has to specify the .CC keyword in the general input section of sirius **WAVE FUNCTIONS. For instance, a minimal input file for a CCSD(T) energy calculation would be: **DALTON INPUT .RUN WAVE FUNCTIONS **WAVE FUNCTIONS .CC *CC INPUT .CC(T) 290
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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 333 and 334: Part IV Appendix: DALTON Tool box 3
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
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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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