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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
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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.
Mon Sep 8 '14 4:58pm
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