The CP2K project : input section BECKE97

Section BECKE97

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC%XC_FUNCTIONAL%BECKE97.

Uses the Becke 97 exchange correlation functional. This section can not be repeated and can not be optional.

This section cites following references: [Becke19971122] [Grimme2006]

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
activates the functional
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
SCALE_X
scales the exchange part of the functional, if -1 the default for the given parametrization is used
This optional keyword expects a real. Default value: -1.0000000000000000E+00
SCALE_C
scales the correlation part of the functional
This optional keyword expects a real. Default value: 1.0000000000000000E+00
PARAMETRIZATION
switches between the B97 and Grimme parametrization proposed ba Yingkai Zhang and Weitao Yang
This optional keyword expects a keyword. Default value: ORIG
valid keywords: ORIG, B97GRIMME, B97_GRIMME


Back to the CP2K homepage or the latest version of this manual