The ctf Section of the Jaguar Input File

In this section you specify fragments of a molecule for calculation of charge transfer numbers, according to eqs. 13 – 16 of ref. 278. These numbers are calculated for the transitions generated in a TDDFT (or SO-TDDFT) calculation, and can be used, for example, to evaluate the amount of charge transfer between a metal and its ligands in an optical transition. The presence of this section in a TDDFT calculation is sufficient to generate the charge transfer numbers, which are printed to the output file.

The ctf section can define multiple fragments, which must be non-overlapping. The syntax for a fragment is:

fragment-index
first-atom1 last-atom1
first-atom2 last-atom2
...

where first-atomN and last-atomN are the indices of the atoms in the zmat section, and fragment-index is a sequential index that defines the fragment number, starting at 1. An example that defines three fragments is given below.