The CP2K project : input section MOL_CHARGE

Section MOL_CHARGE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%KG%MOL_CHARGE.

This section is used to set a fixed charge for a molecule kind. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

MOLECULE
MOL {integer}
Specifies the number of the molecule kind on which the charge is applied. MOLECULE and MOLNAME keyword exclude themself mutually.
This required keyword expects an integer
variants: MOL
MOLNAME
MOLNAME {character}
Specifies the name of the molecule kind on which the charge is applied.
This required keyword expects a word
variants: SEGNAME
CHARGE
CHARGE {integer}
Value of the charge for this molecule kind
This required keyword expects an integer. Default value: 0


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