SFO

Information pertaining to the use of Symmetrized Fragment Orbitals (for analysis purposes).

SFO list

list

A list of items, separated by blanks or commas. The following items are recognized: eig, eigcf, orbpop, grosspop, fragpop, ovl.

Eig

The MO coefficients in terms of the SFOs.

Eigcf

idem, but now also containing the coefficients pertaining to the CoreFunctions.

OrbPop

population analysis of individual orbitals. The orbitals analyzed are set with the eprint subkey orbpop.

GrossPop

Gross populations of the SFOs, split out in symmetry representations. GrossPop is automatically turned on when OrbPop is activated.

FragPop

Population analysis on a per-FragmentType basis. This analysis does in fact not depend on the SFOs (ie, the result does not depend on how the SFOs are defined), but the computation of these populations takes place in the SFO-analysis module, which is why it is controlled by the SFO print option. FragPop output is given per orbital when OrbPop is activated, per symmetry representation when GrossPop is activated, and as a sum-over-all-orbitals-in-all-irreps otherwise (if FragPop is active).

Ovl

Overlap matrix of the SFO basis, separately for each symmetry representation.

By default eig,orbpop,ovl are on, the other options off.

In a Spin-Orbit calculation the SFO analysis is not yet implemented completely.

Remark: the options eig, eigcf replace the previous (now disabled) simple print options eigsfo and eigsfo.

Note that the simple print key SFO controls whether or not the eprint subkey sfo is effective at all.