This keyword defines the type of calculation to be performed. 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
- 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.
NMR in CASTEP is part of the separately licensed module NMR CASTEP. NMR calculations can only be performed if
you have purchased this module.
TASK : optics
CASTEP keyword glossary
CASTEP parameters keywords
Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014