SEDC_SCHEME (.param)

Keyword type

String

Description

This keyword specifies the semi-empirical dispersion correction scheme to be used to account for van der Waals interactions in the system.

Available options for the keyword values are:

• TS - Tkatchenko-Scheffler
• OBS - Ortmann, Bechstedt, and Schmidt
• G06 - Grimme 2006
• JCHS - Jurecka et al.
• MBD* - manybody dispersion correction, Tkatchenko et al.

A more detailed description of these schemes can be found in the Dispersion correction for DFT topic.

This parameter is only used when SEDC_APPLY : TRUE.

Default

TS

Example

SEDC_SCHEME : TS

See Also:

SEDC_APPLY
Dispersion correction for DFT
CASTEP keyword glossary
CASTEP parameters keywords