DUMMY_ATOMS

Section can be repeated.

Define an extra group of atoms for which only atomic CDFT charges should be computed. The section cannot contain any constraint atoms that were included in section ATOM_GROUP. [Edit on GitHub]

Keywords

ATOMS

Keyword descriptions

ATOMS: integer

Usage: ATOMS {integer} {integer} .. {integer}

Specifies the list of atoms that are included in the DUMMY_ATOMS group. [Edit on GitHub]