EXCITED_STATE_SCISSORS (.param)

Keyword type

Real

Description

This adds an offset to conduction band eigenvalues as an empirical correction to account for DFT underestimation of band gaps. You typically use this scissors operator in electric field response calculations, including calculations of nonlinear optical properties.

Default

0.0 eV

Example

EXCITED_STATE_SCISSORS : 1.5 eV
See Also:

CASTEP keyword glossary
CASTEP parameters keywords