TASK (.param)
Keyword type
String
Description
This keyword defines the type of calculation to perform. Available options are:
- SinglePoint - performs a single-point energy calculation.
- BandStructure - calculates band structure properties.
- GeometryOptimization - searches for a minimum energy structure.
- MolecularDynamics - performs a molecular dynamics calculation.
- Optics - calculates optical properties.
- Phonon - performs a linear response calculation to determine phonon frequencies and eigenvectors.
- Efield - performs an electric field linear response calculation to determine dielectric permittivity and polarizability.
- Phonon+Efield - performs a linear response calculation to determine phonon frequencies and eigenvectors, and an electric field linear response calculation to determine dielectric permittivity and polarizability.
- TransitionStateSearch - performs a transition-state search.
- MagRes - performs an NMR calculation.
- Elnes - performs core level spectroscopy calculation.
- ElectronicSpectroscopy - performs electronic spectroscopy calculation.
- Autosolvation - performs a free energy of solvation calculation.
NMR in CASTEP is part of the separately licensed module NMR CASTEP. NMR calculations can only be performed if you have purchased this module.
Default
SinglePoint
Example
TASK : optics