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Re^4: SCF has not converged

guilherme
guycanella@gmail.com


Dear Alex,

I used the keywords you suggested to me but I continue having the same error message:

          ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
    UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART










On Sun Sep 7 '14 6:24am, Pavlo Solntsev wrote
---------------------------------------------
>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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