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.
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 ]