Next:
Getting started with DALTON
Up:
DALTON Release 2 Program
Previous:
Reporting bugs and user
Contents
Index
DALTON User's Guide
Subsections
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 Manual - Release 1.2.1
