Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 25. HF, SOPPA, AND MCSCF MOLECULAR PROPERTIES, ABACUS257 Maximum number of iterations to be used when solving the geometric response equations. Read one more line specifying value. Default value is 60. .MAXRED READ (LUCMD,*) MAXRED Set the maximum dimension of the reduced space to which new basis vectors are added as described in Ref. [22]. Read one more line containing maximum dimension. Default value is the maximum of 400 and 25 times the number of symmetry-independent nuclei. .MAXSIM READ (LUCMD,*) MAXSIM Maximum number of geometric perturbations to solve simultaneously in a given symmetry. Read one more line specifying value. Default is 15. .MCHESS Explicitly calculate electronic Hessian and test its symmetry. Does not abort the calculation. Mainly for debugging purposes. .NEWRD Forces the solution vectors to be written to a new file. This will also imply that .NOTRIA will be set to TRUE, that is, that no previous solution vectors will be used as trial vectors. .NOAVER Use an approximation to the orbital Hessian diagonal when generating trial vectors. .NONEXT Do not use optimal orbital trial vectors. .NOTRIA Do not use old solutions as trial vectors, even though they may exist. .NRREST Restart geometric response calculation using old solution vectors. .PRINT READ (LUCMD,*) IPRINT Set the print level during the solution of the geometric response equations. Read one more line containing print level. Default value is the value of IPRDEF in the general input module. .RDVECS READ (LUCMD, *) NRDT READ (LUCMD, *) (NRDCO(I), I = 1, NRDT) Solve for specific geometric perturbations only. Read one more line specifying number to solve for and then another line specifying their sequence numbers. This may give
CHAPTER 25. HF, SOPPA, AND MCSCF MOLECULAR PROPERTIES, ABACUS258 wrong results for some components of the molecular Hessian. Mainly for debugging purposes. .SKIP Skip the solution of the geometric response equations. This will give wrong results for the geometric Hessian. Mainly for debugging purposes. .THRESH READ (LUCMD,*) THRNR Threshold for convergence of the geometric response equations. Read one more line specifying value. Default value is 10 −3 . .STOP Stop the entire calculation after solving all the geometric response equations. Mainly for debugging purposes. 25.1.16 Second-order polarization propagator approximation: *SOPPA This input module controls the calculation of molecular properties using the second-order polarization propagator approximation, see Chapter 18. .HIRPA Use the higher-order RPA Polarization Propagator Approximation. .SOPW4 Requests that the W4 term in the SOPPA expressions are calculated explicitly. 25.1.17 Indirect nuclear spin-spin couplings: *SPIN-S This input module controls the calculation of which indirect nuclear spin-spin coupling constants and what contributions to the total spin-spin coupling constants that are to be calculated. .ABUNDA READ (LUCMD,*) ABUND Set the natural abundance threshold in percent for discarding couplings between certain nuclei. By default all isotopes in the molecule with a natural abundance above this limit will be included in the list of nuclei for which spin-spin coupling constants will be calculated. Read one more line containing the abundance threshold in percent. The default value is 1.0 (i.e. 1%), which includes both protons and 13 C nuclei. .COUPLING NUCLEUS READ (LUCMD,*) NUCSPI READ (LUCMD,*) (IPOINT(IS), IS=1,NUCSPI) Calculates all coupling constants in a molecule to a selected number of nuclei only. The first number NUCSPI is the number of nuclei to which couplings shall be calculated,
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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 27. COUPLED-CLUSTER CALCULA
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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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