Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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INDEX 351 .DIPLNX, 268, 270, 271, 273–275 .DIPLNX/Y/Z, 264, 266 .DIPLNY, 268, 270, 271, 273–275 .DIPLNZ, 268, 270, 271, 273–275 .DIPMAG, 264, 266 .DIPMGX/Y/Z, 265, 266 .DIPMOM, 286 .DIPOLE, 289, 290, 293, 294, 298, 301, 305, 306, 308 dipole gradient, 18, 47, 63, 64, 230, 234, 239 dipole length, 163, 264, 266, 268– 275 dipole length integral, 107 dipole moment, 68, 106, 107, 286, 306 dipole origin, 163, 230 dipole polarizability, 288, 289 dipole strength, 240 dipole velocity, 163, 264, 266 .DIPORG, 163, 230 .DIPSTR, 90, 240 .DIPVEL, 163, 264, 266, 298, 300, 305 .DIPVLX/Y/Z, 264, 266 .DIRECT, 104, 136 direct calculation, 47, 104, 136 .DIRTST, 257 .DISKH2, 202 .DISPCF, 289–291, 293, 294 dispersion coefficients, 288, 290, 291, 293, 294 .DISPLA, 61, 67, 95, 141, 149 .DISPLACEMENT, 154 displacement of atom, 151 .DISTRI, 182 .DISTST, 182 .DNS-KE, 163 .DOERIP, 182 .DONEXT, 251 .DORDR, 155 .DOUBLE, 102, 274 .DOUBLE RESIDUE, 271, 274 double residue, 102, 103, 274 cubic response, 274 quadratic response, 271 .DOUBLY OCCUPIED, 220 Douglas–Kroll, 121 .DOUGLAS-KROLL, 136 .DPROP, 272 .DPTOVL, 163 .DPTPOT, 163 .DPTPXP, 163 .DRYRUN, 155 .DSO, 164, 170 .DSO-KE, 164 .DSUSLH, 164 .DSUSLL, 164 .DSUSNL, 164 .DSUTST, 165 .DYNAMI, 58, 149 dynamical correlation, 19 dynamics, 27, 45, 56, 57, 137, 149, 151, 152, 154, 229 .E0SKIP, 281 .ECC, 278 ECD, 72, 87, 89, 190, 230, 240, 241 .ECD, 89, 230 .ECKART, 150 ECP, 121 effective core potentials, 190 Effective core potentials, 121 effective geometries, 115, 259 .EFFECTIVE GEOMETRY, 157 EFG, 68, 69 .EFGCAR, 165 .EFGSPH, 165 .EIGEN, 55, 150
INDEX 352 eigenvector, 148, 150 electric field at nucleus, 168 electric dipole, 161, 286, 306 electric field at nucleus, 242 external, 108, 161 gradient, 68, 69, 165, 242, 286, 306 induced Kerr, 272 induced SHG, 272 electric quadrupole, 287, 306 electron hole, 204 electronic excitation, 123 electronic circular dichroism, 72, 87, 89, 230, 240, 241 electronic excitation, 89, 90, 100, 125, 126, 230, 240 .ELECTRONS, 204, 221 electrons in molecule, 221 .ELFGRA, 242 .ELGDIA, 165 .ELGDIL, 165 EMSL basis set library service, 185 *END OF, 22, 159, 160, 239 .ENERGY, 140–142, 147 energy change, 140 EOPE, 291 .EOPEFR, 290, 291 equation of motion, 149 equilibrium structure, 44 *ER2INT, 181 error print level, 138 ESHG, 294 .ESHGFR, 293, 294 ESR, 276 *ESR, 80–82, 276 ethane, 54 .EXACTDIAGONAL, 211 *EXCITA, 90, 91, 230 .EXCITA, 230 excitation energies triplet, 241 excitation energy, 230, 240, 241, 266 Coupled Cluster, 296 second order moment, 269 excited state, 35, 39, 102, 103, 214, 266 Coupled Cluster, 296 geometry optimization, 49 linear response, 308 polarizability, 274 second order moment, 269 *EXPECT, 74, 80 expectation values, 286 excited state Coupled Cluster, 306 .EXPFCK, 231 .EXPGRA, 231 .EXPIKR, 165 external field, 282 .EXTPRI, 182 .F1SKIP, 281 .F2SKIP, 281 .FC, 165 .FC MVO, 221 .FC-KE, 166 .FCCALC, 276, 277 .FCKPRI, 244 .FCKSKI, 244 .FCKTES, 244 Fermi contact, 79, 81, 165, 166, 174, 236, 254, 255 .FIELD, 108, 282 .FIELD TERM, 208 .FINAL LEVEL, 227 final polarization, 224
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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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Chapter 27 Coupled-cluster calculat
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CHAPTER 27. COUPLED-CLUSTER CALCULA
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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 and 350: BIBLIOGRAPHY 340 [133] R. van Leeuw
Page 351 and 352: BIBLIOGRAPHY 342 [168] H. Ågren, O
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
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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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