FRAGMENT

Section can be repeated.

Specifies the caracteristics of each fragments. [Edit on GitHub]

Keywords

CHARGE
MULTIPLICITY
FRAGMENT_PARAMETERS

Keyword descriptions

CHARGE: integer = 0 

Usage: CHARGE 1

Specifies the charge of a fragment. [Edit on GitHub]

MULTIPLICITY: integer = 1 

Aliases: MULTIP

Usage: MULTIPLICITY 3

Specifies 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]

_FRAGMENT_PARAMETERS_: integer = 0 

Usage: FRAGMENT_PARAMETERS

Defines the index of the fragment. [Edit on GitHub]