Alex Granovsky
gran@classic.chem.msu.su
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
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>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 ]