Frag

The subkey frag controls output of how the molecule is built up from its fragments.

FRAG list

list

A list of items, separated by blanks or commas. The following items are recognized: Eig, Fit, Rot, SFO.

Eig

The expansion coefficients in elementary functions (bas) of the fragment Molecular Orbitals as they are on the fragment file.

Rot

The rotation (and translation) required to map the master fragment (i.e. the geometrical data on the fragment file) onto the actual fragment which is part of the current molecule.
N.B.: if eig and rot are both on, the rotated fragment orbitals are printed also.

Fit

The fit coefficients that describe the fitted charge density of the fragments after the rotation from the master fragment on file to the actual fragment. These are the molecular fit coefficients that are used (by default) to construct the total molecular start-up (fitted) charge density and hence the initial Coulomb and XC potential derived from it.

SFO

The Symmetry-adapted combinations of Fragment Orbitals that are used in the current calculation. This feature ensures that the definition of the SFOs is printed. This will happen anyway whenever the eprint subkey SFO itself is activated.
By default all options are off.
Remark: SFO analysis in a Spin-Orbit relativistic calculation is implemented only in the case there is one scalar relativistic fragment., which is the whole molecule.