Pavlo Solntsev
pavlo.solntsev@gmail.com
Check manual, $SCF keyword.
On Sun Sep 7 '14 6:01am, guilherme wrote
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>>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.
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>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
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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.