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CHAPTER 25. HF, SOPPA, AND MCSCF MOLECULAR PROPERTIES, ABACUS263 .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. .NOPV Do not calculate contributions from the two-electron density matrix. This will give wrong results for the total molecular gradient and Hessian. Mainly for debugging purposes. .PRINT READ (LUCMD,*) IPRALL Set print levels. Read one more line containing the print level for this part of the calculation. This will be the default print level in the two-electron density matrix transformation, the symmetry-orbital two-electron density matrix sorting, as well as the print level in the integral derivative evaluation. To set the print level in each of these parts individually, see the keywords .INTPRI, .PTRPRI, .SORPRI. .PTRNOD The transformation of the two-electron density matrix is back-transformed to the atomic orbital basis using a noddy-routine for comparison. .PTRPRI READ (LUCMD,*) IPRPRT Set print level for the two-electron density matrix transformation. Read one more line containing print level. Default value is the value of IPRDEF from the general input module. Note also that this print level is controled by the keyword .PRINT . .PTRSKI Skip transformation of active two-electron density matrix. This will give wrong results for the total molecular Hessian. Mainly for debugging purposes. .RETURN Stop after the shell quadruplet specified under .INTPRI above. Mainly for debugging purposes. .SORPRI READ (LUCMD,*) IPRSOR Set print level for the two-electron density matrix sorting. Read one more line containing print level. Default value is the value of IPRDEF from the general input module. Note also that this print level is controled by the keyword .PRINT . .SORSKI Skip sorting of symmetry-orbital two-electron density matrix. This will give wrong results for the total molecular Hessian. Mainly for debugging purposes. .SECOND Compute both first and second derivative integrals. This is default when calculating molecular Hessians.
CHAPTER 25. HF, SOPPA, AND MCSCF MOLECULAR PROPERTIES, ABACUS264 .SKIP Skip all two-electron derivative integral and two-electron density matrix processing. .STOP Stop the the entire calculation after finishing the calculation of the two-electron derivative integrals. Mainly for debugging purposes. .TIME Provide detailed timing breakdown for the two-electron integral calculation. 25.1.21 Vibrational analysis: *VIBANA Directives controlling the calculation of harmonic vibrational frequencies appear in the *VIBANA section, as well as properties depending on a normal coordinate analysis or vibrational frequencies. Such properties include in the present version of the program: Vibrational Circular Dichroism (VCD), Raman intensities, Raman Optical Activity (ROA), and vibrational averaging. .HESFIL Read the molecular Hessian from the file DALTON.HES. This file may have been made in an earlier calculation using the keyword .HESPUN, or constructed from a calculation with the GaussianXX program and converted to dalton format using the FChk2HES.f program. Useful in VCD and VROA analyses. .HESPUN Write the molecular Hessian to the file DALTON.HES for use as a starting Hessian in first-order geometry optimizations (see keyword .HESFIL in the *OPTIMIZE input module), or for later use in a vibrational analysis (see keyword .HESFIL in this input module). .ISOTOP READ (LUCMD,*) NISOTP, NATM DO 305 ICOUNT = 1, NISOTP READ (LUCMD,*) (ISOTP(ICOUNT,N), N = 1, NATM) END DO Read in the number of different isotopically substituted species NISOTP for which we are to do a vibrational analysis. The isotopic species containing only the most abundant isotopes is always calculated. NATM is the total number of atoms in the molecules (see discussion in Section 8.1). For each isotopic species, the isotope for each atom in the molecule is read in. A 1 denotes the most abundant isotope, a 2 the second-most abundant isotope and so on. .PRINT READ (LUCMD,*) PRINT Set the print level in the vibrational analysis of the molecule. Read one more line containing print level. Default value is the value of IPRDEF from the general input module.
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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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