Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

More documents

Recommendations

Info

BIBLIOGRAPHY 343 [182] A. Halkier and S. Coriani. Relaxed CC2 first-order properties. (Technical notes), 2000. [183] K. Hald, A. Halkier, P. Jørgensen, S. Coriani, and T. Helgaker. A Lagrangian, integraldensity direct formulation and implementation of the analytic CCSD and CCSD(T) gradients. J. Chem. Phys., 118:2985, 2003. [184] O. Christiansen, A. Halkier, H. Koch, P. Jørgensen, and T. Helgaker. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probailities and excited-state properties. J. Chem. Phys., 108:2801, 1998. [185] O. Christiansen, P. Jørgensen, and C. Hättig. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy. Int. J. Quantum Chem., 68:1, 1998. [186] C. Hättig, O. Christiansen, and P. Jørgensen. Cauchy moments and dispersion coefficients using coupled cluster linear response theory. J. Chem. Phys., 107:10592, 1997. [187] O. Christiansen, H. Koch, A. Halkier, P. Jørgensen, T. Helgaker, and A. M. Sanchez de Meras. Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene. J. Chem. Phys., 105:6921, 1996. [188] C. Hättig K. Hald and P. Jørgensen. Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space. J. Chem. Phys., 113:7765, 2000. [189] J. Olsen K. Hald, C. Hättig and P. Jørgensen. Cc3 triplet excitation energies using an explicit excitation space. J. Chem. Phys., 115:3545, 2001. [190] S. Coriani, C. Hättig, P. Jørgensen, and T. Helgaker. Gauge-origin independent magneto-optical activity within coupled cluster response theory. J. Chem. Phys., 113:3561, 2000. [191] S. Coriani. Ab initio determination of molecular properties. PhD thesis, Aarhus University, Århus, Denmark, July 2000. [192] C. Hättig and P. Jørgensen. Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals. J. Chem. Phys., 109:4745, 1998. [193] C. Hättig, O. Christiansen, S. Coriani, and P. Jørgensen. Frequency-dependent polarizabilities of excited states using coupled cluster response theory. J. Chem. Phys., 109:9237, 1998.
BIBLIOGRAPHY 344 [194] W. T. Raynes and R. Ratcliffe. Mol. Phys., 37:571, 1979.
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
Page 7 and 8:
CONTENTS vi 24.2.17 *STEP CONTROL .
Page 9 and 10:
Preface This is the documentation f
Page 11 and 12:
CHAPTER 1. INTRODUCTION 2 methodolo
Page 13 and 14:
Chapter 2 New features in Dalton 2.
Page 15 and 16:
CHAPTER 2. NEW FEATURES IN DALTON 6
Page 17 and 18:
CHAPTER 2. NEW FEATURES IN DALTON 8
Page 19 and 20:
Part I DALTON Installation Guide 10
Page 21 and 22:
CHAPTER 3. INSTALLATION 12 document
Page 23 and 24:
CHAPTER 3. INSTALLATION 14 Cray), a
Page 25 and 26:
Chapter 4 Maintenance 4.1 Memory re
Page 27 and 28:
CHAPTER 4. MAINTENANCE 18 One may b
Page 29 and 30:
Chapter 5 Getting started with dalt
Page 31 and 32:
CHAPTER 5. GETTING STARTED WITH DAL
Page 33 and 34:
Page 35 and 36:
Page 37 and 38:
Page 39 and 40:
Page 41 and 42:
CHAPTER 6. GETTING THE WAVE FUNCTIO
Page 43 and 44:
Page 45 and 46:
Page 47 and 48:
Page 49 and 50:
Page 51 and 52:
Page 53 and 54:
Page 55 and 56:
Chapter 7 Potential energy surfaces
Page 57 and 58:
CHAPTER 7. POTENTIAL ENERGY SURFACE
Page 59 and 60:
Page 61 and 62:
Page 63 and 64:
Page 65 and 66:
Page 67 and 68:
Page 69 and 70:
Page 71 and 72:
Page 73 and 74:
Chapter 8 Molecular vibrations In t
Page 75 and 76:
CHAPTER 8. MOLECULAR VIBRATIONS 66
Page 77 and 78:
CHAPTER 8. MOLECULAR VIBRATIONS 68
Page 79 and 80:
Chapter 9 Electric properties This
Page 81 and 82:
CHAPTER 9. ELECTRIC PROPERTIES 72 .
Page 83 and 84:
Chapter 10 Calculation of magnetic
Page 85 and 86:
CHAPTER 10. CALCULATION OF MAGNETIC
Page 87 and 88:
Page 89 and 90:
Page 91 and 92:
Page 93 and 94:
Page 95 and 96:
Page 97 and 98:
Page 99 and 100:
CHAPTER 11. CALCULATION OF OPTICAL
Page 101 and 102:
Page 103 and 104:
Page 105 and 106:
Page 107 and 108:
Page 109 and 110:
CHAPTER 12. GETTING THE PROPERTY YO
Page 111 and 112:
Page 113 and 114:
Page 115 and 116:
Chapter 13 Direct and parallel calc
Page 117 and 118:
Chapter 14 Finite field calculation
Page 119 and 120:
CHAPTER 14. FINITE FIELD CALCULATIO
Page 121 and 122:
CHAPTER 15. SOLVENT CALCULATIONS 11
Page 123 and 124:
Page 125 and 126:
Page 127 and 128:
CHAPTER 16. VIBRATIONAL CORRECTIONS
Page 129 and 130:
Page 131 and 132:
Page 133 and 134:
CHAPTER 17. RELATIVISTIC EFFECTS 12
Page 135 and 136:
CHAPTER 18. SOPPA AND SOPPA(CCSD) C
Page 137 and 138:
CHAPTER 18. SOPPA AND SOPPA(CCSD) C
Page 139 and 140:
CHAPTER 19. NEVPT2 CALCULATIONS 130
Page 141 and 142:
CHAPTER 20. EXAMPLES OF COUPLED CLU
Page 143 and 144:
Page 145 and 146:
Page 147 and 148:
Chapter 21 General input module In
Page 149 and 150:
CHAPTER 21. GENERAL INPUT MODULE 14
Page 151 and 152:
Page 153 and 154:
Page 155 and 156:
Page 157 and 158:
Page 159 and 160:
Page 161 and 162:
Page 163 and 164:
Page 165 and 166:
Page 167 and 168:
Page 169 and 170:
Page 171 and 172:
CHAPTER 22. INTEGRAL EVALUATION, HE
Page 173 and 174:
Page 175 and 176:
Page 177 and 178:
Page 179 and 180:
Page 181 and 182:
Page 183 and 184:
Page 185 and 186:
Page 187 and 188:
Page 189 and 190:
Page 191 and 192:
Page 193 and 194:
Page 195 and 196:
Chapter 23 molecule input style The
Page 197 and 198:
CHAPTER 23. MOLECULE INPUT STYLE 18
Page 199 and 200:
Page 201 and 202:
Page 203 and 204:
Page 205 and 206:
Page 207 and 208:
Page 209 and 210:
Page 211 and 212:
Chapter 24 Molecular wave functions
Page 213 and 214:
CHAPTER 24. MOLECULAR WAVE FUNCTION
Page 215 and 216:
Page 217 and 218:
Page 219 and 220:
Page 221 and 222:
Page 223 and 224:
Page 225 and 226:
Page 227 and 228:
Page 229 and 230:
Page 231 and 232:
Page 233 and 234:
Page 235 and 236:
Page 237 and 238:
Page 239 and 240:
Page 241 and 242:
Page 243 and 244:
Chapter 25 HF, SOPPA, and MCSCF mol
Page 245 and 246:
CHAPTER 25. HF, SOPPA, AND MCSCF MO
Page 247 and 248:
Page 249 and 250:
Page 251 and 252:
Page 253 and 254:
Page 255 and 256:
Page 257 and 258:
Page 259 and 260:
Page 261 and 262:
Page 263 and 264:
Page 265 and 266:
Page 267 and 268:
Page 269 and 270:
Page 271 and 272:
Page 273 and 274:
Page 275 and 276:
Chapter 26 Linear and non-linear re
Page 277 and 278:
CHAPTER 26. LINEAR AND NON-LINEAR R
Page 279 and 280:
Page 281 and 282:
Page 283 and 284:
Page 285 and 286:
Page 287 and 288:
Page 289 and 290:
Page 291 and 292:
Page 293 and 294:
Page 295 and 296:
Page 297 and 298:
Page 299 and 300:
Chapter 27 Coupled-cluster calculat
Page 301 and 302: CHAPTER 27. COUPLED-CLUSTER CALCULA
Page 333 and 334: Part IV Appendix: DALTON Tool box 3
Page 335 and 336: 326 A2: labread Author: Hans Jørge
Page 337 and 338: 328 Need 0 0 0 Need 0 0 z Need 0 0
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: BIBLIOGRAPHY 342 [168] H. Ågren, O
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
show all

Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

Create successful ePaper yourself

Delete template?

Save as template?