Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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CHAPTER 24. MOLECULAR WAVE FUNCTIONS, SIRIUS 213 24.2.8 *HAMILTONIAN Purpose: Add extra terms to the Hamiltonian (for finite field calculations). .FIELD TERM Default = no fields. READ (LUINP,*) EFIELD(NFIELD) READ (LUINP,*) LFIELD(NFIELD) Enter field strength (in atomic units) and property label on separate lines where label is a MOLECULE-style property label on file AOPROPER produced by the property program module, see Chapter 22. The calculation of the necessary property integral(s) must be requested in the ”**INTEGRALS” input module. NOTE: This keyword may be repeated several times for adding more than one finite field (max 20 fields). .PRINT Default = 0. READ (LUINP,*) IPRH1 If greater than zero: print the one-electron Hamiltonian matrix, including specified field-dependent terms, in AO basis. Comments: Up to 20 simultaneous fields may be specified by repeating the ”.FIELD TERM” keyword. The field integrals are read from file AOPROPER with the specified label. 24.2.9 *MP2 INPUT Purpose: To direct MP2 calculation. Note that MP2 energies as well as properties also are available through the coupled cluster module, see Chapter 27. .MP2 FROZEN Default = no frozen orbitals READ (LUINP,*) (NFRMP2(I),I=1,NSYM) Orbitals frozen in MP2 calculation .PRINT READ (LUINP,*) IPRMP2 Print level for MP2 calculation Comments: The MP2 module expects canonical Hartree–Fock orbitals. The MP2 module will check the orbitals and exits if the Fock matrix has off-diagonal non-negligible elements. If starting from saved canonical Hartree–Fock orbitals from a previous calculations, although
CHAPTER 24. MOLECULAR WAVE FUNCTIONS, SIRIUS 214 no Hartree–Fock calculation will be done the number of occupied Hartree–Fock orbitals in each symmetry must anyway be specified with the ”.DOUBLY OCCUPIED” under ”*SCF INPUT”. The MP2 calculation will produce the MP2 energy and the natural orbitals for the density matrix through second order. The primary purpose of this option is to generate good starting orbitals for CI or MCSCF wave functions, but it may of course also be used to obtain the MP2 energy, perhaps with frozen core orbitals. For valence MCSCF calculations it is recommended that the ”.MP2 FROZEN” option is used in order to obtain the appropriate correlating orbitals as start for an MCSCF calculation. As the commonly used basis sets do not contain correlating orbitals for the core orbitals and as the core correlation energy therefore becomes arbitrary, the ”.MP2 FROZEN” option can also be of benefit in MP2 energy calculations. 24.2.10 *NEVPT2 INPUT Purpose: Calculation of the second order correction to the energy for a CAS–SCF or CAS– CI zero order wavefunction. The user is referred to Chapter 19 on page 129 for a brief introduction to the n–electron valence state second order perturbation theory (NEVPT2). .THRESH Default = 0.0D0 READ (LUINP,*) THRNEVPT Threshold to discard small coefficients in the CAS wavefunction .FROZEN Default = no frozen orbitals READ (LUINP,*) (NFRNEVPT2(I),I=1,NSYM) Orbitals frozen in NEVPT2 calculation .STATE No default provided READ (LUINP,*) ISTNEVCI Root number in a CASCI calculation. This keyword is unnecessary (ignored) in the CASSCF case. Comments: The use of canonical orbitals for the core and virtual orbitals is strongly recommended since this choice guarantees compliance of the results with a totally invariant form of NEVPT2 (see page 129). At present the NEVPT2 module can deal with active spaces of dimension not higher than 14.
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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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Page 211 and 212: Chapter 24 Molecular wave functions
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Page 243 and 244: 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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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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