PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

ganymede
ganymede1314520@gmail.com

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 9 kb attachment [ U2.rar ]