## Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

** Re^9: linear dependence and gradient out of range errors **
David G.

david.grifith@gmail.com

Dear SanyaYOUR 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?

| This message contains the 931 kb attachment
[ **F.zip** ] |

Fri Jan 14 '11 3:42am

This message read **962** times