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 :
-- 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?