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Section BECKE_ROUSSEL

Index of all sections. This section is located at __ROOT__%ATOM%METHOD%XC%XC_FUNCTIONAL%BECKE_ROUSSEL.

Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential. This section can not be repeated and can not be optional.

This section cites following references: [BECKE1989] [Proynov2008]

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
This optional keyword expects a real. Default value: 1.0000000000000000E+00
CUTOFF_RADIUS
CUTOFF_RADIUS 2.0
Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used
This optional keyword expects a real. Default value: 0.0000000000000000E+00
GAMMA
GAMMA 0.8
Parameter in the exchange hole. Usually this is put to 1.0 or 0.8
This optional keyword expects a real. Default value: 1.0000000000000000E+00


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