MAGRES_XC_FUNCTIONAL (.param)

Keyword type

String

Description

This keyword controls which functional is used to calculate the exchange-correlation potential during an NMR run. Available options are:

Default

The default value is derived from the value for XC_FUNCTIONAL.

Example

MAGRES_XC_FUNCTIONAL : PW91
See Also:

XC_FUNCTIONAL
CASTEP keyword glossary
CASTEP parameters keywords

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