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