## Firefly and PC GAMESS-related discussion club

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** linear dependence and gradient out of range errors **
David G.

david.grifith@gmail.com

Dear Firefly UsersWhen 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

Tue Jan 11 '11 0:15am

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