guilherme
guycanella@gmail.com
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.