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Re^9: linear dependence and gradient out of range errors

David G.
david.grifith@gmail.com


Dear Sanya

YOUR HELP WAS GREAT FOR ME !

I have revised the input files and deleted the misprints.

( ~ 10 atoms) : the "gradient out of range" error disappeared and the job terminated successfully.

( ~ 200 atoms) :  the "linear dependence" error disappeared in the check run and the main job is running now and I hope I never see the error.

Attached please find the main and check files.

I profusely apologize for the typos and misprints which waste the time of you and this good discussion club. I do wish the best for you in the new year.    

Sincerely Yours
David
JCU

On Fri Jan 14 '11 1:38am, sanya wrote
-------------------------------------
>Look at this message:

> *** FATAL ERROR ***
> THE INPUT BASIS SET CONTAINS A LINEAR DEPENDENCE.
> INPUT BASIS DIMENSION=  3039   SALC DIMENSION=  3039
> THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS   7.764427E-18
> THERE ARE   28 EIGENVALUES LESS THAN  1.00E-10
> THE NUMBER OF LINEARLY INDEPENDENT ORBITALS KEPT IS 3011

> 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.

>Unfortunately, I could not see which orbitals seem to be linearly dependent (usually, the overlap matrix is present in the output). Can you perform a check run and show me the output?

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