Contents

• • Introduction
    • General description of the manual
    • Acknowledgments
  • New features in Dalton
    • New features in Dalton 2.0
    • New features in Dalton 1.2
  
  
• DALTON Installation Guide
  • Installation
    • Hardware/software supported
    • Source files
    • Installing the program using the Makefile
    • Running the DALTON test suite
  • 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 FUNCTIONS 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 using first-order methods
      • 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 optimization using non-variational wave functions
  • Molecular vibrations
    • 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
    • Electronic g-tensors
    • Zero field splitting
    • CTOCD-DZ calculations
      • General considerations
      • Input description
  • Calculation of optical and Raman properties
    • Vibrational Circular Dichroism calculations
    • Electronic circular dichroism (ECD) and electronic absorption calculations
    • Optical Rotation
    • 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
  • Vibrational corrections
    • Effective geometries
    • Vibrational averaged properties
    • Vibrationally averaged spin-spin coupling constants
  • Relativistic Effects
  • SOPPA and SOPPA(CCSD) calculations
    • General considerations
    • Input description
  • NEVPT2 calculations
    • General considerations
    • Input description
  • Examples of coupled cluster calculations
    • Multiple model energy calculations
    • First-order property calculation
    • Static and frequency-dependent dipole polarizabilities and corresponding dispersion coefficients
    • Static and frequency-dependent dipole hyperpolarizabilities and corresponding dispersion coefficients
    • Excitation energies and oscillator strengths
    • Gradient calculation, geometry optimization
    • R12 methods
  
  
• DALTON Reference Manual
  • General input module
    • General input to DALTON : **DALTON
      • General: *OPTIMIZE
      • Parallel calculations : *PARALLEL
      • Geometry optimization: *WALK
    • Numerical differentiation : **NMDDRV
      • Vibrational averaging of molecular properties: *PROPAV
      • Vibrational analysis: *VIBANA
  • 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 using TWOINT: *TWOINT
      • Two-electron integrals using ERI: *ER2INT
  • MOLECULE input style
    • General MOLECULE input
    • Cartesian geometry input
    • Z-matrix input
    • Using basis set libraries
    • Auxiliary basis sets
    • 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
      • *AUXILIARY INPUT
      • *CI INPUT
      • *CI VECTOR
      • *CONFIGURATION INPUT
      • *DFT INPUT
      • DFT functionals
      • *HAMILTONIAN
      • *MP2 INPUT
      • *NEVPT2 INPUT
      • *OPTIMIZATION
      • *ORBITAL INPUT
      • *POPULATION ANALYSIS
      • *PRINT LEVELS
      • *SCF INPUT
      • *SOLVENT
      • *STEP CONTROL
      • *TRANSFORMATION
    • **MOLORB input module
  • HF, SOPPA, and MCSCF molecular properties, ABACUS
    • Directives for evaluation of HF, SOPPA, and MCSCF 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
      • Second-order polarization propagator approximation: *SOPPA
      • 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
  • Linear and non-linear response functions, RESPONSE
    • Directives for evaluation of molecular response functions
      • General: **RESPONSE
      • Linear response calculation: *LINEAR
      • Linear response excitation energies calculation: *LINEAR with .SINGLE RESIDUE
      • Quadratic response calculation: *QUADRA
      • Quadratic response calculation of second order transition moments: *QUADRA with .SINGLE RESIDUE
      • Quadratic response calculation of transition moments between excited states: *QUADRA with .DOUBLE RESIDUE
      • Cubic response calculation: *CUBIC
      • Cubic response calculation of third-order transition moments: *CUBIC with .SINGLE RESIDUE
      • Cubic response calculation of second order moments between excited states and excited state polarizabilities: *CUBIC with .DOUBLE RESIDUE
      • Module for C6, C8, C10 coefficients and more*C6
      • Electron Spin Resonance: *ESR
  • Coupled-cluster calculations, CC
    • General input for CC: *CC INPUT
    • Ground state first-order properties: *CCFOP
    • Linear response functions: *CCLR
    • Quadratic response functions: *CCQR
    • Cubic response functions: *CCCR
    • Calculation of excitation energies: *CCEXCI
    • Ground state-excited state transition moments: *CCLRSD
    • Ground state-excited state two-photon transition moments: *CCTPA
    • Ground state-excited state three-photon transition moments: *CCTM
    • Magnetic circular dichroism: *CCMCD
    • Transition moments between two excited states: *CCQR2R
    • Excited-state first-order properties: *CCEXGR
    • Excited state linear response functions and two-photon transition moments between two excited states: *CCEXLR
    • Numerical Gradients *CCGR
    • R12 methods: *R12
  
  
• Appendix: DALTON Tool box
• References
• Bibliography
• Index
• Index