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Re: SCF has not converged

Pavlo Solntsev
pavlo.solntsev@gmail.com


I checked you input file. Is it iron(II) phthalocyanine? The geometry REALLY bad. It should be planar(!). Use symmetry. Full symmetry is D4h and you can get a huge speed by using it. Especially for TDDFT. I would recommend you to start from Cartesian coordinates in $DATA block and activate DLC. ($contrl nzvar=1 $end ). There are many tools available to generate very nice coordinates for this molecule.

Hope this help.

-Pavlo.




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.


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