FRAGMENT

Section can be repeated.

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

Keywords

• CHARGE

• MULTIPLICITY

• FRAGMENT_PARAMETERS

Keyword descriptions

CHARGE

Type: integer
Default: 0
Usage: CHARGE 1

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

MULTIPLICITY

Type: integer
Default: 1
Aliases: MULTIP
Usage: MULTIPLICITY 3

Description: 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

Type: integer
Default: 0
Usage: FRAGMENT_PARAMETERS

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