Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 11. CALCULATION OF OPTICAL AND RAMAN PROPERTIES 97 is the one containing one hydrogen, one deuterium and one tritium nucleus. If we want the center-of-mass to be the gauge origin for the VROA calculation not employing London atomic orbitals, this have to be reflected in the specification of the isotopic constitution of the molecule, see Chapter 23. We note that a user specified gauge origin can be supplied with the keyword .GAUGEO in the abacus input modules. The gauge origin can also be chosen as the origin of the Cartesian Coordinate system (0,0,0) by using the keyword .NOCMC. Note that neither of these options will affect the results obtained with London orbitals. The input in the *ABALNR input section should be self-explanatory from the discussion of the frequency dependent polarizability in Sec. 9.4. Note that because of the numerical differentiation the response equations need to be converged rather tightly (1.0·10 −7 ). Remember also that this will require you to converge your wave function more tightly than is the default. The numerical differentiation is invoked through the keyword .NUMERI in the *WALK submodule. Note that this will automatically turn off the calculation of the molecular Hessian, putting limitations on what properties may be calculated during a ROA calculation. Because of this there will not be any prediction of the energy at the new point. It should also be noted that the program in a numerical differentiation will step plus and minus one displacement along each Cartesian coordinate of all nuclei, as well as calculating the property in the reference geometry. Thus, for a molecule with N atoms the properties will be calculated in a total of 2 ∗ 3 ∗ N + 1 points, which for a 5 atom molecule will amount to 31 points. The default maximum number of steps of the program is 20. By default the program will for numerical differentiation calculations reset the maximum number of iterations to 6N+1. However, it is also possible to set the number of iterations explicitly in the general input module using the keyword .MAX IT described in Section 21.1. The default step length in the numerical integration is 10 −4 a.u., and this step length may be adjusted by the keyword .DISPLA in the *WALK module. The steps are taken in the Cartesian directions and not along normal modes. This enables us to study a large number of isotopically substituted molecules at once, as the London orbital results for ROA does not depend on the choice of gauge origin. This is done in the **PROPERTIES input module, but as only one isotopic substituted species show optical activity, we have only requested a vibrational analysis for this species. We note that as in the case of Vibrational Circular Dichroism, a different force field may be used in the estimation of the VROA intensity parameters. Indeed, a number of force fields can be used to estimate the VROA parameters obtained with a given basis set through the input: **DALTON INPUT .WALK .ITERATION
CHAPTER 11. CALCULATION OF OPTICAL AND RAMAN PROPERTIES 98 31 *WALK .NUMERI **PROPERTIES .VROA .VIBANA *ABALNR .THRESH 1.0D-7 .FREQUE 2 0.0 0.09321471 *RESPONSE .THRESH 1.0D-6 *VIBANA .HESFIL .PRINT 2 .ISOTOP 1 5 1 1 1 2 3 **END OF DALTON INPUT by copying different DALTON.HES files to the scratch directory, which in turn is read through the keyword .HESFIL. By choosing the start iteration to be 31 through the keyword .ITERAT, we tell the program that the walk has finished (for CHFDT with 31 points that need to be calculated). However, this requires that all information is available in the DALTON.WLK file. Concerning basis sets requirement for Raman Optical Activity, a thorough investigation of the basis set requirements for the circular intensity differences (CIDs) in VROA was presented by Zuber and Hug [88]. They also presented a close-to-minimal basis set that yields high-quality CIDs. The force fields do, however, have to be determined using larger basis (aug-cc-pVTZ) and including electron correlation for a reliable prediction of VROA spectra.
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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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Page 55 and 56: Chapter 7 Potential energy surfaces
Page 57 and 58: CHAPTER 7. POTENTIAL ENERGY SURFACE
Page 73 and 74: Chapter 8 Molecular vibrations In t
Page 75 and 76: CHAPTER 8. MOLECULAR VIBRATIONS 66
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Page 79 and 80: Chapter 9 Electric properties This
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Page 83 and 84: Chapter 10 Calculation of magnetic
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Page 117 and 118: Chapter 14 Finite field calculation
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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 26 Linear and non-linear re
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CHAPTER 26. LINEAR AND NON-LINEAR R
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Chapter 27 Coupled-cluster calculat
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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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