SCATTERING_REGION

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

Subsections

• RESTART

Keywords

• LIST

• MOLNAME

Keyword descriptions

LIST: integer[ ]

Keyword can be repeated.

Usage: LIST {integer} {integer} .. {integer}

Specifies a list of atoms. [Edit on GitHub]

MOLNAME: string[ ]

Keyword can be repeated.

Usage: MOLNAME WAT MEOH

Specifies a list of named molecular fragments. [Edit on GitHub]