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Re^3: SCF has not converged

Pavlo Solntsev
pavlo.solntsev@gmail.com


diss=.t. should be diis=.t.

Check manual, $SCF keyword.

On Sun Sep 7 '14 6:01am, guilherme wrote
----------------------------------------
>>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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