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.
