| 4:46:31 PM PST - Thu, Jan 19th 2017 |
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Dear Rangisman
The error in your calculation was due to the fact that the three fragments you used had an aggregate number of unpaired electron equal to two, and that requires the specification of mult=3, while you had specified mult=1. Here is the modified input file
Input example with total multiplicity 3 cdft_frag_ferr.nw
If you wish to have a total multiplicity of one (that is no overall unpaired electrons), but local anti-ferromagnetic coupling, this can be achieved as in the input mentioned below
Input example with total multiplicity 1 cdft_frag_antif.nw
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