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Antiferromagnetic coupling. Here is an example of a fragment guess job. The first step generates guesses for each one of the fragments, and
then combines them together into a guess for the SCF on the full molecule. The second step reads in that guess for a subsequent calculation. The
charge and multiplicity line has the overall molecular charge and multiplicity first, followed by those for each fragment.
This example is Fe2S2 + 4 S-R ligands, where R is a phenyl group. It is a singlet with an overall charge of -2. The guess does each bare sulfur as
S(2-) closed-shell (fragments 2 and 4), the two irons as Fe(3+) sextets antiferromagnetically coupled (fragments 1 and 3, with 1 being alpha-spin
and 3 beta-spin), and each of the S-R fragments (5-8) as closed-shell singlet anions.
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Antiferromagnetic coupling. Here is an example of a fragment guess job. The first step generates guesses for each one of the fra ...

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