CONFIGURATION

Section can be repeated.

Specify additional parameters for the combinatorial configurations. Use this section to manually specify charge and multiplicity of the fragments and their combinations. [Edit on GitHub]

Keywords

• CHARGE

• GLB_CONF

• MULTIPLICITY

• SUB_CONF

Keyword descriptions

CHARGE

Type: integer
Default: 0
Usage: CHARGE -1

Description: The total charge for each fragment.

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GLB_CONF

Type: integer[ ]
Usage: GLB_CONF {integer} {integer} .. {integer}

Description: Specifies the global configuration using 1 or 0 for each fragment. 1 specifies the respective fragment as used, 0 as unused.

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MULTIPLICITY

Type: integer
Default: 0
Aliases: MULTIP
Usage: MULTIPLICITY 3

Description: 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.

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SUB_CONF

Type: integer[ ]
Usage: SUB_CONF {integer} {integer} .. {integer}

Description: Specifies the subconfiguration using 1 or 0 belonging to the global configuration. 1 specifies the respective fragment as real, 0 as ghost.

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