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Fabian Weber
fabian.weber@mars.uni-freiburg.de

~ 10 atoms: OK... I have no further ideas, sorry...


>~ 200 atoms: Why must I replace the 6-31+G* basis set
As I said, I think, that the diffuse basis functions in this basis set cause your error. If you're more comfortable with 6-31+G (without the *) as a replacement you can also try that.

best regards,

Fabian



On Tue Jan 11 '11 10:15pm, David G. wrote
-----------------------------------------
>Dear Fabian
>
>
>~ 10 atoms :  No, this is not a reason for getting "GRADIENT OUT OF RANGE". It seems that the HW pseudo-potential was not built for Pd internally in FF  but I have examined the Job using SBKJC and the structure was optimized without any problem. So I think that there is another problem here.  

>~ 200 atoms: Why must I replace the 6-31+G* basis set which is widely used in the literature by another basis set ?  One may say some reasons about the efficiency of such basis sets but my main problem is the error.

>Thanks for your attention.
>  
>Sincerely Yours
>David G.
>JCU
>
>
>On Tue Jan 11 '11 5:29pm, Fabian Weber wrote
>--------------------------------------------
>>Dear David,

>>I have some suggestions about your errors:

>>>OPTIMIZATION ABORTED.
>>>    -- GRADIENT OUT OF RANGE
>>>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

>>This normally means, that your geometry is too far from an optimized geometry.

>>If this occures right at the beginning of your calculation it will probably help if you "preoptimize" your input-geometry with a forcefield-method. Forcefield-methods like MM2 are available in ChemDraw 3D or Molden.

>>If this Error occures after Firefly started "optimizing" your Geometry this may mean, that Firefly changed your geometry too much. You can tell firefly to take smaller steps by adding

>> $statpt DXMAX=0.1 TRUPD=.f. $end

>>to your input-file. DXMAX controls the stepsize (default is 0.3). The TRUPD-flag (default=.t.) lets Firefly increase the stepsize. (For further information see the manual)

>>>*** FATAL ERROR ***
>>> THE INPUT BASIS SET CONTAINS A LINEAR DEPENDENCE.

>>This error already gives some clues why it occures. One of them is:

>>> IF THE LINEAR DEPENDENCE IS A RESULT OF USING MANY DIFFUSE
>>> BASIS FUNCTIONS, YOU ARE OUT OF LUCK, THE SCF NEVER WILL
>>> CONVERGE WITH THIS DEGREE OF LINEAR DEPENDENCE

>>This might be caused by your 6-31+G* basis set. Do you really need this basis set? You could try Ahlrichs VDZ as a more modern, similar complex basis set with less diffuse basis functions. aug-cc-pCVDZ is a more modern basis set with diffuse basis functions ("aug" is for "augmented" which means that diffuse functions have been added)

>>>It seems that the errors are related to the external basis sets

>>Why do you think that your errors are related to your external basis sets? Have you tried a different basis set?

>>best regards,

>>Fabian
>>
>>
>>
>>
>>
>>On Tue Jan 11 '11 0:15am, David G. wrote
>>----------------------------------------
>>>Dear Firefly Users

>>>When I use external basis sets and ECPs for my system which includes Pd, C, and H; FF shows me two kind of errors that depends on the size of the system :

>>>1. ~ 10 atoms :

>>>OPTIMIZATION ABORTED.
>>>    -- GRADIENT OUT OF RANGE
>>>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

>>>2. ~ 200 atoms :

>>>*** FATAL ERROR ***
>>> THE INPUT BASIS SET CONTAINS A LINEAR DEPENDENCE.
>>> INPUT BASIS DIMENSION=  3577   SALC DIMENSION=  3577
>>> THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS   8.610577E-15
>>> THERE ARE   68 EIGENVALUES LESS THAN  1.00E-10
>>> THE NUMBER OF LINEARLY INDEPENDENT ORBITALS KEPT IS 3509

>>> IF THERE ARE ANY SMALL EIGENVALUES:
>>> CHECK YOUR OUTPUT FILE FOR DUPLICATE ATOMIC COORDINATES, OR
>>> FOR DUPLICATE BASIS FUNCTIONS, OR FOR ZERO CONTRACTIONS
>>> COEFFICIENTS, IF FOUND, THEN RESUBMIT THIS JOB.  OTHERWISE,
>>> IF THE LINEAR DEPENDENCE IS A RESULT OF USING MANY DIFFUSE
>>> BASIS FUNCTIONS, YOU ARE OUT OF LUCK, THE SCF NEVER WILL
>>> CONVERGE WITH THIS DEGREE OF LINEAR DEPENDENCE

>>> IF THE SALC SPACE DOES NOT MATCH THE INPUT BASIS DIMENSION:
>>> CHECK TO BE SURE YOU SCRUPULOUSLY FOLLOWED THE CONVENTION
>>> FOR AXIS ORIENTATION IN $DATA (ESP. PERPENDICULAR C2 AXES)
>>> AND THEN RESUBMIT THIS JOB.

>>>the basis sets are standard and has been downloaded from EMSL website.

>>>Hydrogen : 6-31G  EMSL  Basis Set Exchange Library

>>>Carbon: 6-31+G*  EMSL  Basis Set Exchange Library

>>>Palladium: LANL2DZ ECP  EMSL  Basis Set Exchange Library

>>>It seems that the errors are related to the external basis sets and I cannot solve the problem. Also, there are not different internal basis sets which have ECPs in Firefly; and I have found only SBKJC and HW. I appreciate any suggestions in advance to find which type of basis sets and ECPs should be used for Firefly and how can we recognize them?  
>>>
>>>
>>>--
>>>Sincerely Yours
>>>David G.
>>>JCU
>>>  
>>>
>>>
>>>
>>>
>>>