Hello
I have calculated the electrostatic potential for the Fe4S4 cluster using the gaussian03 and I then want to claculate the RESP charges for the Fe and S atoms.I am trying to use antechember but it is giving error stating "For atom [25] :Fe1, the best APS is not zero, bonds involved by this atom are frozen".I have been told that antechember cant be used for metal cluster.In that condition how do I calculate the RESP charges of the Fe atoms of the metal cluster.
Subarna Thakur
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Received on Wed Aug 19 2009 - 23:31:31 PDT
