Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CONTENTS vii 26.1.7 Cubic response calculation: *CUBIC . . . . . . . . . . . . . . . . . . . 281 26.1.8 Cubic response calculation of third-order transition moments: *CUBIC with .SINGLE RESIDUE . . . . . . . . . . . . . . . . . . . . . . . . . 282 26.1.9 Cubic response calculation of second order moments between excited states and excited state polarizabilities: *CUBIC with .DOUBLE RESIDUE284 26.1.10 Module for C6, C8, C10 coefficients and more*C6 . . . . . . . . . . . 285 26.1.11 Electron Spin Resonance: *ESR . . . . . . . . . . . . . . . . . . . . . 287 27 Coupled-cluster calculations, CC 290 27.1 General input for CC: *CC INPUT . . . . . . . . . . . . . . . . . . . . . . . . 292 27.2 Ground state first-order properties: *CCFOP . . . . . . . . . . . . . . . . . . 297 27.3 Linear response functions: *CCLR . . . . . . . . . . . . . . . . . . . . . . . . 299 27.4 Quadratic response functions: *CCQR . . . . . . . . . . . . . . . . . . . . . . 301 27.5 Cubic response functions: *CCCR . . . . . . . . . . . . . . . . . . . . . . . . 304 27.6 Calculation of excitation energies: *CCEXCI . . . . . . . . . . . . . . . . . . 307 27.7 Ground state–excited state transition moments: *CCLRSD . . . . . . . . . . 309 27.8 Ground state–excited state two-photon transition moments: *CCTPA . . . . 310 27.9 Ground state–excited state three-photon transition moments: *CCTM . . . . 312 27.10Magnetic circular dichroism: *CCMCD . . . . . . . . . . . . . . . . . . . . . . 314 27.11Transition moments between two excited states: *CCQR2R . . . . . . . . . . 316 27.12Excited-state first-order properties: *CCEXGR . . . . . . . . . . . . . . . . . 317 27.13Excited state linear response functions and two-photon transition moments between two excited states: *CCEXLR . . . . . . . . . . . . . . . . . . . . . . 319 27.14Numerical Gradients *CCGR . . . . . . . . . . . . . . . . . . . . . . . . . . . 321 27.15R12 methods: *R12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 322 IV Appendix: DALTON Tool box 324 V References 329 VI Index 345
Preface This is the documentation for the dalton quantum chemistry program — Release <strong>2.0</strong> Rev.0, March 2005 — for computing Hartree–Fock, Kohn–Sham DFT, MCSCF, NEVPT2, MP2, and coupled cluster wave functions, including here MP2-R12 energies, and for calculating molecular properties and potential energy surfaces. We emphasize here the conditions under which the program is distributed. It is furnished for your own use, and you may not redistribute it further, either in whole or in part. Any one interested in obtaining dalton should check out the dalton homepage at http://www.kjemi.uio.no/software/dalton/dalton.html. Any use of the program that results in published material should cite the following: “dalton, a molecular electronic structure program, Release <strong>2.0</strong> (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html” The program has been developed over a large number of years and include an extensive list of contributing authors: C. Angeli, K. L. Bak, V. Bakken, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hättig, K. Hald, A. Halkier, H. Heiberg, T. Helgaker, H. Hettema, H. J. Aa. Jensen, D. Jonsson, P. Jørgensen, S. Kirpekar, W. Klopper, R. Kobayashi, H. Koch, A. Ligabue, O. B. Lutnæs, K. V. Mikkelsen, P. Norman, J. Olsen, M. J. Packer, T. B. Pedersen, Z. Rinkevicius, E. Rudberg, T. A. Ruden, K. Ruud, P. Sa̷lek, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor, O. Vahtras, D. J. Wilson, and H. Ågren. The program represents experimental code that is under constant development. No guarantees of any kind are provided, and the authors accept no responsibility for the performance of the code or for the correctness of the results. viii
Page 1 and 2: DALTON Release 2 Program Manual C.
Page 3 and 4: CONTENTS ii 5.1.2 A RASSCF calculat
Page 5 and 6: CONTENTS iv 16 Vibrational correcti
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Page 11 and 12: CHAPTER 1. INTRODUCTION 2 methodolo
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Page 31 and 32: CHAPTER 5. GETTING STARTED WITH DAL
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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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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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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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