SEDC_SR_JCHS (.param)

Keyword type

Real

Description

This keyword controls the sR value for the damping function in the JCHS dispersion correction scheme.

This parameter is used only if SEDC_APPLY : TRUE and SEDC_SCHEME : JCHS.

Default

The default value for this parameter depends on the value of XC_FUNCTIONAL. Please use the scientific literature for additional guidance.

Example

SEDC_SR_JCHS : 1.0
See Also:

SEDC_SCHEME
SEDC_APPLY
Dispersion correction for DFT
CASTEP keyword glossary
CASTEP parameters keywords

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
Legal Notices