Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE285 .PRINT Print flag for output, default value is 2. Timer information is printed out if print flag greater than 5. Response vectors printed out if print flag greater than 10. .ROOTS Number of roots (excited states) to converge for each spatial symmetry. READ (LUCMD,*) (NTPCNV(J),J=1,NSYM) Default: one of each symmetry. .THCLR Threshold for convergence of response vectors, default value is 10 −3 . .THCPP Threshold for convergence of eigenvector, default value is 10 −3 . 26.1.10 Module for C6, C8, C10 coefficients and more*C6 .C6ATM, .C8ATM, .C10ATM .C6ATM, .C8ATM, .C10ATM do the same as .C6SPH etc. for atoms. Only M L = 0 is calculated and written to file (all M L values give same multipole moment for atoms). .C6LMO, .C8LMO, .C10LMO .C6LMO, .C8LMO, .C10LMO is .C6SPH etc. for linear molecules. Only multipole moments with zero or positive M L are calculated and written to file. .C6SPH, .C8SPH, .C10SPH Specification of one of .C6SPH, .C8SPH, .C10SPH calculates and writes to a formatted interface file (RESPONSE.C8) the spherical multipole moments in the specified/default grid points needed for C6, C8, and C10 coefficients, respectively (L = 1, L = 1, 2, 3, or L = 1, 2, 3, 4, 5; all for M L = −L, . . . , 0, . . . , L). .DIPLEN Sets A and B to dipole operators. .DIPLNX/Y/Z Sets A and B to the X, Y, or Z component of the dipole length operators, respectively. .DIPMAG Sets A and B to angular momentum operators. .DIPMGX/Y/Z Sets A and B to the X, Y, or Z component of the angular momentum operators. .DIPVEL Sets A and B to the dipole velocity operators. .DIPVLX/Y/Z Sets A and B to the X, Y, or Z component of the dipole velocity operator, respectively. .FREQUE READ *, NCFREQ READ *, CFREQ(1:NCFREQ) Response equations are evaluated at given frequencies. Two lines following this option must contain 1) The number of frequencies, 2) Frequencies in atomic units.
CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE286 .GSLEGN Use a Gauss–Legendre grid for calculating imaginary polarizabilities. .MAX IT READ (LUCMD,*) MAXITC Maximum number of iterations for solving a linear response equation. Default is 60. .MAXITO READ (LUCMD,*) MAXITO Maximum number of iterations in the optimal orbital algorithm [22]. Default is 5. .MAXMOM READ (LUCMD,*) MAXMOM The maximum order of the Cauchy moments calculated. The default order is 6. .GRID READ (LUCMD,*) NGRID Read in the number of grid points to use in the numerical integration of the Cauchy moments. Default is 10. .QUADMOM Sets A and B to the quadrupole operators. .QUADXX/XY/XZ/YY/YZ/ZZ Sets A and B to the XX, XY, XZ, YY, YZ, or ZZ component of the quadrupole operator, respectively. .PRINT READ (LUCMD,*),IPRC6 The line following gives the print level for the calculation of Cauchy moments. .PROPRT READ ’(A)’, LABEL Sets A and B to a given operator with label; LABEL. (The calculation of the operator must be specified to the integral module, see section 22.) This keyword may be repeated for different properties. .THCC6 READ *, THCC6 Relative convergence threshold for all requested linear response functions. Default is 1.0D-3; note that this number should be at least 10 times bigger than the final gradient norm in the SCF/MCSCF wave function optimization.¡ Comments: You must tell the integral module to calculate the necessary one-electron integrals. For .C8SPH, .C8ATM, or .C8LMO you will need
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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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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
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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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