guilherme
guycanella@gmail.com
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
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>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.