Slawomir Janicki
slawomir.janicki@comcast.net
Actually, after a closer look at your convergence I would re-order the ideas to try:
- increase precision:
$CONTRL INTTYP=HONDO ICUT=15 ITOL=35 LEXCUT=5 $END
$SCF MAXDII=5 DIITOL=(less than 100.0) $END
$SCF DIIMOD=(0 to 5) DIIERR=(0 or 1) $END
$SCF FDIFF=.T. XFDIFF=.T. XFDNR=(2 and up) $END
On Tue Dec 31 '13 6:06pm, Slawomir Janicki wrote
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>David,
>Here are a few things you may try.
>- increase precision:
$CONTRL INTTYP=HONDO ICUT=15 ITOL=35 LEXCUT=5 $END
$SCF DIIS=.T. ETHRSH=1E4 SOSCF=.F. $END
$SCF EXTRAP=.F. $END
$SCF DAMP=.T. FSHIFT=0.1 $END
$SCF RSTRCT=.F. $END
>Finally, if you just run the same input file again you will find that in a multithreaded/parallel run the SCF iterations will be slightly different. Some may just converge.
>Slawomir
>
>
>
>On Tue Dec 31 '13 3:45pm, David G. wrote
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>>>
>>
>>I should have said that the B3LYP method was used for the calculation.
>>Sincerely, David