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Re^2: Linear Dependence problem in atomic basis.

ganymede
ganymede1314520@gmail.com

There are some keywords i have never saw them in the Firfly input manual,is there a detail up-to-date manual of Firfly?so i can find the meanings of these keywords.

>
>On Mon Oct 26 '09 11:41am, ganymede wrote
>-----------------------------------------
>>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 ?? 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!

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