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: integer = 0

Usage: CHARGE -1

The total charge for each fragment. [Edit on GitHub]

GLB_CONF: integer

Usage: GLB_CONF {integer} {integer} .. {integer}

Specifies the global configuration using 1 or 0 for each fragment. 1 specifies the respective fragment as used, 0 as unused. [Edit on GitHub]

MULTIPLICITY: integer = 0

Aliases: MULTIP

Usage: 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. [Edit on GitHub]

SUB_CONF: integer

Usage: SUB_CONF {integer} {integer} .. {integer}

Specifies the subconfiguration using 1 or 0 belonging to the global configuration. 1 specifies the respective fragment as real, 0 as ghost. [Edit on GitHub]