DALTON Program Manual

T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren,

T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov,
T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar,
R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer,
T. Saue, P. R. Taylor, and O. Vahtras

• Contents
  • Introduction
    • General description of the manual
    • Acknowledgement
• DALTON Installation Guide
  • Installation
    • Hardware/software supported
    • Source files
    • Installing the program using the Makefile
  • Maintenance
    • Memory requirements
      • Redimensioning DALTON
    • New versions, patches
    • Reporting bugs and user support
• DALTON User's Guide
  • Getting started with DALTON
    • The DALTON.INP file
      • A CASSCF geometry optimization
      • A RASSCF calculation of NMR parameters
      • A parallel cubic response calculation
    • General structure of the DALTON.INP file
    • The MOLECULE input file
    • The first calculation with DALTON
  • Getting the wave function you want
    • Necessary input to SIRIUS
    • An input example for SIRIUS
    • Hints on the structure of the input for the
      **WAVE FUNCTION input module
    • How to restart a wave function calculation
    • Transfer of molecular orbitals between different computers
    • Wave function input examples
  • Potential energy surfaces
    • Locating stationary points
      • Equilibrium geometries
      • Transition states using the image method
      • Transition states following a gradient extremal
      • Level-shifted mode-following
    • Trajectories and Dynamics
      • Intrinsic reaction coordinates
      • Doing a dynamical walk
      • Calculating relative translational energy release
    • Geometry optimizations using non-variational wave functions
  • Molecular vibrations and rotations
    • Vibrational frequencies
    • Infrared (IR) intensities
    • Dipole gradient based population analysis
    • Raman intensities
  • Electric properties
    • Dipole moment
    • Quadrupole moment
    • Nuclear quadrupole coupling constants
    • Static and frequency dependent polarizabilities
  • Calculation of magnetic properties
    • Magnetizabilities
    • Nuclear shielding constants
    • Rotational g tensor
    • Nuclear spin-rotation constants
    • Indirect nuclear spin-spin coupling constants
    • Hyperfine Coupling Tensors
  • Calculation of optical and Raman properties
    • Vibrational Circular Dichroism calculations
    • Electronic circular dichroism (ECD) and electronic absorption calculations
    • Vibrational Raman Optical Activity (VROA)
  • Getting the property you want
    • General considerations
    • Input description
      • Linear response
      • Quadratic response
      • Cubic response
  • Direct and parallel calculations
    • Direct methods
    • Parallel methods
  • Finite field calculations
    • General considerations
    • Input description
  • Solvent calculations
    • General considerations
    • Input description
      • Geometry optimization
      • Non-equilibrium solvation
• DALTON Reference Manual
  • General input module
    • General input to DALTON : **DALTON INPUT
      • End of General input: *END OF
      • General: *MINIMIZE
      • Parallel calculations : *PARALL
      • Geometry optimization: *WALK
  • Integral evaluation, HERMIT
    • General
    • **INTEGRALS directives
      • End of input: *END OF
      • General: **INTEGRALS
      • One-electron integrals: *ONEINT
      • General: *READIN
      • Integral sorting: *SORINT
      • Construction of the supermatrix file: *SUPINT
      • Two-electron integrals: *TWOINT
  • MOLECULE input style
    • General MOLECULE input
    • Cartesian geometry input
    • Z-matrix input
    • Using the basis set library
    • The basis sets supplied with DALTON
  • Molecular wave functions, SIRIUS
    • General notes for the SIRIUS input reference manual
    • Main input groups in the **WAVE FUNCTIONS input module
      • **WAVE FUNCTIONS
      • *AUXILLIARY INPUT
      • *CI INPUT
      • *CI VECTOR
      • *CONFIGURATION INPUT
      • *HAMILTONIAN
      • *HF INPUT
      • *MP2 INPUT
      • *OPTIMIZATION
      • *ORBITAL INPUT
      • *POPULATION ANALYSIS
      • *PRINT LEVELS
      • *SOLVENT INPUT
      • *STEP CONTROL
      • *TRANSFORMATION
    • **MOLORB input module
  • Molecular properties, ABACUS
    • Directives for evaluation of molecular properties
      • General: **PROPERTIES
      • Calculation of Atomic Axial Tensors (AATs): *AAT
      • Linear response calculation: *ABALNR
      • Dipole moment and dipole gradient contributions: *DIPCTL
      • End of input: *END OF
      • Calculation of excitation energies: *EXCITA
      • One-electron expectation values: *EXPECT
      • Geometry analysis: *GEOANA
      • Right-hand sides for response equations: *GETSGY
      • Linear response calculation: *LINRES
      • Nuclear contributions: *NUCREP
      • One-electron integrals: *ONEINT
      • Relaxation contribution to Hessian: *RELAX
      • Reorthonormalization contributions: *REORT
      • Response calculation: *RESPON
      • Indirect nuclear spin-spin couplings: *SPIN-S
      • Translational and rotational invariance: *TROINV
      • Response equations for triplet operators: *TRPRSP
      • Two-electron contributions: *TWOEXP
      • Vibrational analysis: *VIBANA
  • Molecular response functions, RESPONSE
    • General
    • **RESPONSE directives
      • End of input: *END OF
      • General: **RESPONSE
      • Linear reponse calculation: *LINEAR
      • Quadratic response calculation: *QUADRA
      • Cubic response calculation: *CUBIC
      • Spherical multipole moments: *C6
      • Hyperfine Coupling Elements: *ESR
• Appendix: DALTON Tool box
• References
• References
• Index
• Index
• About this document ...