Nuclear coordinates. The chemical symbol (H, C, Cu, etc.), which defines the atom type, must be given on the keyword-line. The data-records contain the coordinates, one atom per line. The coordinates are in cartesian representation unless the key Coordinates has been given in input with the value natural, in which case the numbers are interpreted as expansion coefficients in the Bravais lattice vectors (see key Lattice). In case of the cartesian representation the values are in atomic units (angstroms if the unit of length has been changed with key Units). The atoms key must occur once for every atom type, i.e. the number of atom types is defined as the number of occurrences of this key.
You can add the following subkeys that override the behavior of the BasisDefaults key
This overrides the setting of the BasisDefaults%AtomType key for this atom type.
This overrides the setting of the BasisDefaults%Core key.
Specify a full path to a basis set file.
