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Re^2: Convergence problems: Almost converged but oscillating

Miro Moman
edelmiro.moman@gmail.com


Now I am trying to MOREAD the orbitals from the converged Def2-TZVP run to be used with a larger basis set (aug-cc-pVTZ).

I receive the following error:

*** ERROR READING THE MO COEFFICIENTS AT   1  77
    THE INPUT VALUES WERE   2   1

Indeed,  1 77 does not exist :

1 75-2.45175653E-05 4.67451306E-07 8.18963875E-06-2.25179089E-05 1.05807521E-05
1 76 1.49291949E-05
2  1 7.09245510E-05 9.40896541E-06 5.16541291E-05-1.12328743E-04 1.24681158E-04

Do I need to pad with zeroes the $VEC section?


On Sat Jun 26 '10 11:35am, Miro Moman wrote
-------------------------------------------
>Ok. It has readily achieved convergence by switching to SOSCF. SOSCF appears to be more robust than DIIS in this particular case.
>
>
>On Sat Jun 26 '10 10:34am, Miro Moman wrote
>-------------------------------------------
>>Hello,

>>I am trying to optimize the geometry of a [Fe4S4]+ cluster.

>>In fact, the entire structure is [(Fe4S4)(C2H2)(SCH3)3]-2.

>>Having had problems with the full complex, I am now focusing on [Fe4S4]+

>>This is my current input file:

>> $CONTRL SCFTYP=UHF MULT=2 MAXIT=200 dfttyp=pbe0 d5=1 icharg=1 $END
>>!$CONTRL RUNTYP=OPTIMIZE $END
>> $CONTRL INTTYP=HONDO $END
>> $SYSTEM TIMLIM=99999 MWORDS=99 $END
>> $SCF DIIS=.T. $END
>> $statpt nstep=1000 $end
>> $scf dirscf=.t. fdiff=.f. $end
>> $guess guess=moread norb=376 $end
>> $smp httfix=.f. smppar=.t. $end

>>I have tried many different options in a more or less combinatorial way, such as : ICUT=11, ITOL=30, rstrct=.t., fdiff=.t., etc.

>>I have tried with larger and smaller basis sets (currently Def2-TZVP) and also I have used HF instead of DFT. In addition, thinking that the initial geometry could be the culprit, I have tried to optimize it.

>>Often it seems that the density has nearly converged, but it oscillates quite a lot, for instance:

>>  90 89 -6646.252407632     0.000030038   0.012915252   0.000146340     1661471091   9105267
>>  91 90 -6646.252436008    -0.000028377   0.004901678   0.000065611     1661477904   9105225
>>  92 91 -6646.252446605    -0.000010597   0.001334835   0.000051306     1661481388   9105176
>>  93 92 -6646.252449524    -0.000002919   0.002216061   0.000043654     1661486660   9105169
>>  94 93 -6646.252454263    -0.000004739   0.000922602   0.000045303     1661496334   9105149
>>  95 94 -6646.252456240    -0.000001977   0.002316391   0.000044423     1661501828   9105141
>>  96 95 -6646.252461196    -0.000004956   0.001103882   0.000043711     1661505726   9105136
>>  97 96 -6646.252463602    -0.000002406   0.000039273   0.000042713     1661508744   9105140
>>  98 97 -6646.252463639    -0.000000037   0.000755261   0.000041815     1661508666   9105145
>>  99 98 -6646.252462045     0.000001594   0.000914736   0.000042353     1661506603   9105146
>> 100 99 -6646.252463837    -0.000001792   0.004938129   0.000042491     1661508480   9105138

>>Any suggestions?


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