Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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BIBLIOGRAPHY 341 [153] R. P. Feynman. Phys. Rev., 56:340, 1939. [154] V. Bakken, T. Helgaker, W. Klopper, and K. Ruud. The calculation of molecular geometrical properties in the Hellmann-Feynman approximation. Mol. Phys., 96:653, 1999. [155] O. Plashkevych, T. Privalov, H. Ågren, V. Carravetta, and K. Ruud. On the validity of the equivalent cores approximation for computing x-ray photoemission and photoabsorption spectral bands. Chem. Phys., 260:11, 2000. [156] P. Norman, K. Ruud, and T. Helgaker. J. Chem. Phys., 120:5027, 2004. [157] H. Sellers. Int. J. Quantum Chem., 30:433, 1986. [158] T. Helgaker. Translational and rotational symmetries of molecular geometrical derivatives. Acta Chem. Scand., pages 515–518, 1988. [159] J. Rose, T. Shibuya, and V. McKoy. J. Chem. Phys., 58:74, 1973. [160] T. Shibuya, J. Rose, and V. McKoy. J. Chem. Phys., 58:500, 1973. [161] E. R. Davidson. J. Chem. Phys., 17:87, 1975. [162] O. Vahtras, H. Ågren, and H. J. Aa. Jensen. Direct one-index transformations in multiconfiguration response calculations. J. Comput. Chem., 15:573, 1994. [163] J. Olsen, D. L. Yeager, and P. Jørgensen. Triplet excitation properties in large scale multiconfigurational linear response calculations. J. Chem. Phys., 91:381, 1989. [164] O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker, and J. Olsen. Multiconfigurational quadratic response functions for singlet and triplet perturbations: the phosphoresence lifetime of formaldehyde. J. Chem. Phys., 97:9178, 1992. [165] P. Jørgensen, H. J. Aa. Jensen, and J. Olsen. Linear response for large scale multiconfigurational self-consistent field wave functions. J. Chem. Phys., 89:3654, 1988. [166] H. Hettema, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen. Quadratic response functions for a multiconfigurational self-consistent field wave-function. J. Chem. Phys., 97:1174, 1992. [167] H. Ågren, O. Vahtras, H. Koch, P. Jørgensen, and T. Helgaker. Direct atomic orbital based self-consistent-field calculations of nonlinear molecular properties - application to the frequency-dependent hyperpolarizability of para-nitroaniline. J. Chem. Phys., 98:6417, 1993.
BIBLIOGRAPHY 342 [168] H. Ågren, O. Vahtras, and B. Minaev. Response theory and calculations of spin-orbit coupling phenomena in molecules. Adv. Quantum Chem., 27:71, 1996. [169] P. Norman, D. Jonsson, O. Vahtras, and H. Ågren. Cubic response functions in the random phase approximation. Chem. Phys. Lett., 242:7, 1995. [170] D. Jonsson, P. Norman, and H. Ågren. Cubic response functions in the multiconfigurational self-consistent field approximation. J. Chem. Phys., 105:6401, 1996. [171] D. Jonsson, P. Norman, Y. Liu, and H. Ågren. Response theory for static and dynamic polarizabilities of excited states. J. Chem. Phys., 105:581, 1996. [172] S. Koseki, M. W. Schmidt, and M. S. Gordon. J. Phys. Chem. A, 102:10430, 1998. [173] O. Christiansen, H. Koch, and P. Jørgensen. The second-order approximate coupled cluster singles and doubles model CC2. Chem. Phys. Lett., 243:409, 1995. [174] C. Møller and M. S. Plesset. Phys. Rev., 46:618, 1934. [175] M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee. A doubles correction to electronic excited-states from configuration-interaction in the space of single substitutions. Chem. Phys. Lett., 219:21, 1994. [176] G. D. Purvis and R. J. Bartlett. J. Chem. Phys., 76:1910, 1982. [177] O. Christiansen, H. Koch, and P. Jørgensen. Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies. J. Chem. Phys., 105:1451, 1996. [178] K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon. A 5th-order perturbation comparison of electron correlation theories. Chem. Phys. Lett., 157:479, 1989. [179] O. Christiansen, H. Koch, and P. Jørgensen. Response functions in the CC3 iterative triple excitation model. J. Chem. Phys., 103:7429, 1995. [180] H. Koch, O. Christiansen, P. Jørgensen, A. Sánchez de Merás, , and T. Helgaker. The CC3 model: An iterative coupled cluster approach including connected triples. J. Chem. Phys., 106:1808, 1997. [181] A. Halkier, H. Koch, O. Christiansen, P. Jørgensen, and T. Helgaker. First-order oneelectron properties in the integral-direct coupled cluster singles and doubles model. J. Chem. Phys., 107:849, 1997.
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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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Chapter 26 Linear and non-linear re
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CHAPTER 26. LINEAR AND NON-LINEAR R
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Page 299 and 300: Chapter 27 Coupled-cluster calculat
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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
Page 349: BIBLIOGRAPHY 340 [133] R. van Leeuw
Page 353 and 354: BIBLIOGRAPHY 344 [194] W. T. Raynes
Page 355 and 356: Index **DALTON, 21, 50, 57, 59, 67,
Page 357 and 358: INDEX 348 .C10LMO, 276 .C10SPH, 275
Page 359 and 360: INDEX 350 CTOCD-DZ,CTOCD-DZ diamagn
Page 361 and 362: INDEX 352 eigenvector, 148, 150 ele
Page 363 and 364: INDEX 354 coordinate system, 48 equ
Page 365 and 366: INDEX 356 iteration number DIIS, ma
Page 367 and 368: INDEX 358 .MP2, 70, 73-77, 79, 90,
Page 369 and 370: INDEX 360 nuclear dipole moment, 10
Page 371 and 372: INDEX 362 print level, 138 *PRINT L
Page 373 and 374: INDEX 364 .RESTPP, 267 restricted-u
Page 375 and 376: INDEX 366 spin-rotation constant, 7
Page 377 and 378: INDEX 368 amplitude, 101 transition
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