Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 25. HF, SOPPA, AND MCSCF MOLECULAR PROPERTIES, ABACUS255 25.1.12 One-electron integrals: *ONEINT Directives affecting the calculation of one-electron integrals in the calculation of molecular gradients and molecular Hessians appear in the *ONEINT section. .NCLONE Calculate only the classical contributions to the nuclear-attraction integrals. .NODC Do not calculate contributions from the inactive one-electron density matrix. This will give wrong results for the total molecular gradient and Hessian. Mainly for debugging purposes. .NODV Do not calculate contributions from the active one-electron density matrix. This will give wrong results for the total molecular gradient and Hessian. Mainly for debugging purposes. .PRINT READ (LUCMD,*) IPRINT Set print level in the calculation of one-electron contributions to the molecular gradient and Hessian. Read one more line containing print level. Default value is the value of IPRDEF from the general input module. .SKIP Skip the calculation of one-electron integral contributions to the molecular gradient and Hessian. This will give wrong total results for these properties. Mainly for debugging purposes. .STOP Stop the entire calculation after the one-electron integral contributions to the molecular gradients and Hessians has been evaluated. Mainly for debugging purposes. 25.1.13 Relaxation contribution to Hessian: *RELAX Directives controlling the calculation of the relaxation contributions (i.e. those from the response terms) to the different second-order molecular properties, appear in the *RELAX section. .NOSELL Do not use Sellers’ method [157]. This method ensures that the error in the relaxation Hessian is quadratic in the error of the response equation solution, rather than linear. Mainly for debugging purposes. .PRINT READ (LUCMD,*) IPRINT Set the print level in the calculation of the relaxation contributions. Read one more line containing print level. Default value is the value of IPRDEF from the general input module.
CHAPTER 25. HF, SOPPA, AND MCSCF MOLECULAR PROPERTIES, ABACUS256 .SKIP Skip the calculation of the relaxation contributions. This does not skip the solution of the response equations. This will give wrong results for a large number of secondorder molecular properties. Mainly for debugging purposes. .STOP Stop the entire calculation after the calculation of the relaxation contributions to the requested properties. Mainly for debugging purposes. .SYMTES Calculate both the ij and ji elements of the relaxation Hessian to verify its Hermiticity or anti-Hermiticity (depending on the property being calculated). Mainly for debugging purposes. 25.1.14 Reorthonormalization contributions: *REORT Directives affecting the calculation of reorthonormalization contributions to the geometric Hessian appear in the *REORT section. .PRINT READ (LUCMD,*) IPRINT Set print level in the calculation of the lowest-order reorthonormalization contributions to the molecular Hessian. Read one more line containing print level. Default value is the value of IPRDEF from the general input module. .SKIP Skip the calculation of the reorthonormalization contributions to the molecular Hessian. This will give wrong results for this property. Mainly for debugging purposes. .STOP Stop the entire calculation after finishing the calculation of the reorthonormalization contributions to the molecular Hessian. Mainly for debugging purposes. 25.1.15 Response calculation: *RESPON Directives affecting the response (coupled-perturbed MCSCF) calculation of geometric perturbations appear in the *RESPON section. .D1DIAG Neglect diagonal elements of the orbital Hessian when generating trial vectors. Mainly for debugging purposes. .DONEXT Force the use of optimal orbital trial vectors in the solution of the geometric response equations as described in Ref. [22]. This is done by solving the orbital part exact while keeping the configuration part fixed. .MAX IT READ (LUCMD,*) MAXNR
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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 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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