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Re^2: SCF has not converged

guilherme
guycanella@gmail.com



Dear Alex,

I tried to use the keywords you sent to me, but it seems that firefly is having some problems with the card. This is the error message:

**** ERROR READING INPUT GROUP $SCF      *****
THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
 $SCF SOSCF=.F. DISS=.T. DIRSCF=.T. $END

I checked to see if all the spaces were correct and it were.





On Sat Sep 6 '14 5:25pm, Alex Granovsky wrote
---------------------------------------------
>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.


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