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Alex Granovsky
gran@classic.chem.msu.su

your input has several mistakes.
Attached please find corrected input and output.

regards,
Alex Granovsky


On Mon Oct 26 '09 11:41am, ganymede wrote
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>Dear all,

>I am trying to optimize U2 dimer used Stuttgart RSC 1997 ECP,but the Firefly code returns the following

> THE OVERLAP MATRIX HAS    7 EIGENVALUES BELOW 1.0E-05.
> THE SMALLEST OF THESE IS 2.07756E-09.
> THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS.

> TO OBTAIN SCF CONVERGENCE MAY REQUIRE
> MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL),
> MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR
> CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF).

> EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE.
> EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE
> LOOSENING OF -NCONV- DENSITY CONVERGENCE IN $SCF.

>then i modified the INPUT file followed the aforementioned suggestions, but the code still return aboving.

>How could i fix this problem?
>Thanks in advance!

This message contains the 72 kb attachment [ u2_fixed.rar ] Fixed input and output files for U2 molecule