The CP2K project : input section CONFIGURATION

Section CONFIGURATION

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%BSSE%CONFIGURATION.

Specify additional parameters for the combinatorial configurations. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

GLB_CONF
GLB_CONF {integer} {integer} .. {integer}
Specifies the global configuration using 1 or 0.
This required keyword expects a list of integers
SUB_CONF
SUB_CONF {integer} {integer} .. {integer}
Specifies the subconfiguration using 1 or 0 belonging to the global configuration.
This required keyword expects a list of integers
MULTIPLICITY
MULTIPLICITY 3
Specify for each fragment the multiplicity. Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.
This optional keyword expects an integer. Default value: 0
variants: MULTIP
CHARGE
CHARGE -1
The total charge for each fragment.
This optional keyword expects an integer. Default value: 0


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