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SCF has not converged

guilherme
guycanella@gmail.com


Dear Alex,

I am trying to optmize a complex with iron but, as the title says, the SCF is not converging. What keyword can I use to help to do that?

***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
    UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART


PS: I am sending the input file attached.

This message contains the 6 kb attachment
[ phtalo-fe.inp ]


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