SCATTERING_REGION

Section defining the scattering region of NEGF setup. [Edit on GitHub]

Subsections

• RESTART

Keywords

• LIST

• MOLNAME

Keyword descriptions

LIST

Type: integer[ ]
Repeatable: yes
Usage: LIST {integer} {integer} .. {integer}

Description: Specifies a list of atoms.

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MOLNAME

Type: string[ ]
Repeatable: yes
Usage: MOLNAME WAT MEOH

Description: Specifies a list of named molecular fragments.

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