Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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INDEX 349 response, 261 Singles, 281 .CI, 201, 261 *CI INPUT, 200, 202 .CI PHP MATRIX, 210 *CI VECTOR, 199, 203, 214 .CIDENSITY, 202 .CINO, 202 .CIROOTS, 202, 203 CIS, 281 .CIS, 281 .CM FUN, 178, 179 .CM-1, 161 .CM-2, 161 .CMBMOD, 140 .CMOMAX, 215 comments, 22 .COMPAR, 255 .CONDIT, 140 configuration start, 204 *CONFIGURATION INPUT, 199, 204, 212, 220, 223 Configuration Interaction, 29, 60, 149, 201, 202, 205, 223 response, 261 Singles, 281 configuration state function, 35, 214 configure script, 10 .CONSTRAINT, 140, 145 Continuous Transformation of the Origin of the Current Density, 72 contracted basis function, 192 contraction coefficient, 192 convergence geometry, 44 geometry, criteria, 48, 140, 141, 147 geometry, max iterations, 137 threshold, 30, 34, 94 wave function, 29 coordinate system, 48 Cartesian coordinates, 48, 140 delocalized internal coordinates, 141 redundant internal coordinates, 47, 48, 139, 145 core hole, 35, 40, 210, 213, 220, 223, 224 .COREHOLE, 210, 211, 220, 223 .CORERELAX, 41, 210–212, 220 correctness, 15 correlating orbitals, 209 cosine integral, 165 Cotton-Mouton, 26 Coupled Cluster, 29, 201, 279 cubic response, 293 Doubles, 281 linear response, 288, 308 quadratic response, 305 Singles, 281 Singles and Doubles, 281 Coupled-Cluster, 136, 156 .COUPLING NUCLEUS, 253 .CPROP, 268, 272, 273 Cray, 9 T3D, 9 T3E, 9 CSF, 35, 214 .CSPIN, 268 .CTOCD, 72, 74, 75, 230, 232, 235 CTOCD-DZ, 72, 74, 75, 82, 230, 232, 235 CTOCD-DZ, CTOCD-DZ diamagnetic magnetizability, 172
INDEX 350 CTOCD-DZ,CTOCD-DZ diamagnetic nuclear shieldings, 173 *CUBIC, 272–274 cubic response, 20, 97, 102, 109, 272, 274, 293 double residue, 274 single residue, 273 .D1DIAG, 251 dalton shell-script, 25 DALTON.INP, 25 DALTON.IRC, 57 DALTON.TRJ, 59 damping, 225 .DAMPING FACTOR, 225 .DARWIN, 162 Darwin correction, 233 Darwin integral, 162 Darwin term one-electron, 287, 307 two-electron, 286 Davidson algorithm, 210, 212 .DC-KERR, 272 dc-Kerr effect, 294 .DC-SHG, 272 .DCCR12, 162 .DCKERR, 293, 294 .DEBUG, 148, 281 DEC-Alpha, 9 .DECREMENT FACTOR, 225 define, 15 degenerate four wave mixing, 294 .DEGREE, 148 .DELAO, 179 .DELETE, 215 delete orbitals, 214 deleted orbitals, 215 .DELINT, 141 delocalized internal coordinates, 141 Density Functional Theory, 29, 104, 137 Density-Functional Theory, 136 depolarization ratio, 66, 93 .DERHAM, 162 .DEROVL, 162 .DETERMINANTS, 204, 211 determinants, 211, 214 .DFP, 141 DFP update, 141 .DFREQ, 272 DFT, 29, 36, 104, 136, 137, 201, 220 .DFT, 36, 201, 220 *DFT INPUT, 200, 205 .DFT-SO, 262 .DFTELS, 205 .DFTTHR, 205 DFWM, 294 .DFWMFR, 293, 294 diamagnetic magnetizability, 162, 164, 165, 176 diamagnetic nuclear shielding, 168, 169 diamagnetic spin-orbit, 164, 170, 175, 236, 242, 243, 254 .DIASUS, 162, 242 .DIELECTRIC CONSTANT, 111, 224, 225 dielectric constant, 111, 224 dielectric medium, 109, 111, 177 .DIHEDR, 244 dihedral angle, 243, 244 DIIS, 35, 36, 220, 222 error vectors, max, 221 max iterations, 221 *DIPCTL, 89 .DIPGRA, 64, 162, 230, 234 .DIPLEN, 163, 264, 266–268, 270–275, 300
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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: INDEX 348 .C10LMO, 276 .C10SPH, 275
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Page 367 and 368: INDEX 358 .MP2, 70, 73-77, 79, 90,
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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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