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Re: SCF has not converged

Alex Granovsky
gran@classic.chem.msu.su


Dear guilherme,

you may need to use the following option:

 $contrl d5=.t. $end

as the basis set you are using was most likely created as a pure
spherical one. This will reduce the degree of linear dependence.

In addition, I'd recommend you to use direct SCF and DIIS:

 $contrl icut=10 inttyp=hondo maxit=100 $end
 $scf soscf=.f. diss=.t. dirscf=.t. $end

Hope this helps.

Kind regards,
Alex Granovsky


On Sat Sep 6 '14 3:01pm, guilherme wrote
----------------------------------------
>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 was edited on Sat Sep 6 '14 at 5:25pm by the author ]


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