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Re: SCF does not converge, oscillates wildly from beginning.

Alex Granovsky
gran@classic.chem.msu.su


Hello,

I have checked your input geometry and it looks like you forgot to add

 $contrl units=bohr $end

to your input file.

Hope this helps.

Kind regards,
Alex Granovsky



On Wed Jan 31 '18 10:17pm, Ian Dunn wrote
-----------------------------------------
>I am running the B3LYP calculation shown below and the SCF fails to converge.  In fact, the SCF calculation oscillates wildly from the beginning. This is a  chromophore with alkane groups hanging off either end. The SCF for the corresponding unsubstituted chromophore converges within 35 SCF cycles using D2H symmetry; however, the SCF convergence fails when alkane sidechains are present.  Are there any other settings I can try to make this converge?  I optimize using DIIS in the DZV basis set.

>Output File SCF convergence portion:

> ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
>          * * *   INITIATING DIIS PROCEDURE   * * *
>   1  0  0 -1934.904203286 -1934.904203286   1.372307344   0.531671865
>   2  1  0 -1618.268695316   316.635507970   1.710888687   1.220270644
>   3  2  0 -1672.048124537   -53.779429221   1.695006052   0.935149399
>   4  3  0 -1827.485089185  -155.436964648   1.181515437   0.730460169
>   5  4  0 -1908.939606715   -81.454517530   1.402464989   0.624307250
>   6  5  0 -1913.442866982    -4.503260267   0.225175450   0.569226163
>   7  6  0 -1916.285178057    -2.842311075   0.130702592   0.530991950
>   8  7  0 -1918.899869251    -2.614691194   0.167471690   0.482548432
>   9  8  0 -1923.005642431    -4.105773180   0.148427558   0.440662513
>  10  9  0 -1926.239230861    -3.233588431   0.699712503   0.406580127
>  11 10  0 -1934.487712110    -8.248481249   1.277252761   0.431908086
>  12 11  0 -1716.677401348   217.810310762   5.204726055   1.583876268
>  13 12  0 -1314.143579901   402.533821447   4.784276841   1.399784061
>  14 13  0 -1633.724448587  -319.580868686   0.357587381   0.866947448
>  15 14  0 -1644.549814497   -10.825365910   0.252614281   0.966533575
>  16 15  0 -1658.434888698   -13.885074201   0.272516135   0.978133313
>  17 16  0 -1680.224533451   -21.789644753   0.276773384   1.120410602
>  18 17  0 -1709.681410185   -29.456876733   0.346990436   1.702701655
>  19 18  0 -1744.839791962   -35.158381778   0.536043586   1.601991009
>  20 19  0 -1782.849068891   -38.009276929   4.738383412   1.015881206
>  21 20  0 -1415.842169684   367.006899208  11.550341007   0.705486803
>  22 21  0  -730.025789453   685.816380230  12.099046301   1.125376414
>  23 22  0  -868.184740219  -138.158950765   9.730970538   0.894697547
>  24 23  0 -1460.557310818  -592.372570599   0.231853514   0.988411719
>  25 24  0 -1468.696059779    -8.138748961   0.203920084   0.964669528
>  26 25  0 -1476.639335944    -7.943276165   0.228779699   0.942367134
>  27 26  0 -1501.899655678   -25.260319734   0.288496722   2.060551020
>  28 27  0 -1541.070494327   -39.170838649   0.274943229   2.166258145
>  29 28  0 -1590.377968119   -49.307473792   1.934137057   2.021795219
>  30 29  0 -1715.013616259  -124.635648139   5.007118568   0.723308090
>  31 30  0 -1475.442308320   239.571307939  11.860760018   0.923513206
>  32 31  0  -801.355872645   674.086435675  11.688832321   0.917838731
>  33 32  0 -1462.656710542  -661.300837896   3.927155321   0.998838760
>  34 33  0 -1721.010764362  -258.354053820   1.544686686   0.690991207
>  35 34  0 -1736.447019069   -15.436254707   1.761854007   0.682209475
>  36 35  0 -1685.488716061    50.958303008   0.520400014   0.709706385
>  37 36  0 -1666.146233346    19.342482714   0.447325467   0.738794422
>  38 37  0 -1642.300402332    23.845831014   1.783549320   1.081877196
>  39 38  0 -1493.556348112   148.744054220   4.128602251   1.017654980
>  40 39  0 -1432.564797865    60.991550247   4.825152887   0.770013887
>  41 40  0 -1273.427427366   159.137370499  11.340202931   0.795485494
>  42 41  0 -1010.041210236   263.386217130   9.991074225   0.889718882
>  43 42  0 -1186.938966012  -176.897755776   1.332720041   1.273025437

>Input file:

> $CONTRL CITYP=TDDFT DFTTYP=B3LYP RUNTYP=ENERGY MAXIT=1000
>INTTYP=HONDO ICUT=11 ITOL=30
>NOSYM=1
> $END
> $SYSTEM TIMLIM=525600 MEMORY=200000000 $END
> $BASIS GBASIS=DZV  $END
> $TDDFT TDA=.T. NSTATE=50 ISTSYM=0 ISTATE=1 $END
> $DATA
>Unsubstituted perylene diimide TDDFT calculation
>CI

>OXYGEN    8.00000   -0.00000000   0.00000000  11.53369936
>OXYGEN    8.00000    7.97707899   0.00000000   8.32751532
>NITROGEN  7.00000    3.95607265  -0.07064145   9.92295545
>CARBON    6.00000    5.70530778  -0.07092678   7.94703300
>CARBON    6.00000    1.38201826  -0.09317706   9.64611414
>CARBON    6.00000    0.34718448  -0.10870644   7.04893047
>CARBON    6.00000    1.98750277  -0.04479916   5.02378040
>CARBON    6.00000    4.59379942  -0.06305581   5.39159175
>CARBON    6.00000    6.21824747  -0.04203938   3.35305946
>HYDROGEN  1.00000    7.99389067  -0.05773843   3.62075646
>CARBON    6.00000    5.25309806   0.00146787   0.88824929
>HYDROGEN  1.00000    6.40062019   0.04382478  -0.49102500
>CARBON    6.00000    2.69676149  -0.01437071   0.39397277
>CARBON    6.00000    1.03467239  -0.02878229   2.52276926
>CARBON    6.00000   -1.64875573  -0.10063378   2.17292625
>CARBON    6.00000   -3.19344876  -0.12188350   4.28051809
>HYDROGEN  1.00000   -4.97373749  -0.11085398   4.06261003
>CARBON    6.00000   -2.19989395  -0.15950300   6.70985477
>HYDROGEN  1.00000   -3.29370105  -0.21818293   8.13224215
>CARBON    6.00000    4.99679042   0.05197571  12.53656976
>HYDROGEN  1.00000    6.68878076  -0.74388238  12.58882865
>HYDROGEN  1.00000    3.87352805  -0.87164186  13.71366025
>CARBON    6.00000    5.18361128   2.83650981  13.32673563
>HYDROGEN  1.00000    3.57855049   3.70206044  12.91190609
>HYDROGEN  1.00000    6.55061771   3.66043567  12.34917715
>CARBON    6.00000    5.73359842   3.14815314  16.19751221
>HYDROGEN  1.00000    4.45375333   2.20945656  17.19014804
>HYDROGEN  1.00000    7.42000604   2.44205115  16.59938837
>CARBON    6.00000    5.65318121   5.94851164  16.90288529
>HYDROGEN  1.00000    4.03665812   6.68843378  16.31852499
>HYDROGEN  1.00000    7.04682155   6.84570653  16.03318002
>CARBON    6.00000    5.90973603   6.33503303  19.78302557
>HYDROGEN  1.00000    4.59234041   5.33594050  20.66064467
>HYDROGEN  1.00000    7.57707504   5.71056326  20.34707356
>CARBON    6.00000    5.63568165   9.10096037  20.49654310
>HYDROGEN  1.00000    4.04569337   9.76410480  19.76964618
>HYDROGEN  1.00000    7.05312763  10.06564341  19.74799056
>CARBON    6.00000    5.61554544   9.52343499  23.33932536
>HYDROGEN  1.00000    7.20271156   8.86825861  24.07622414
>HYDROGEN  1.00000    4.19284284   8.57319796  24.09743614
>CARBON    6.00000    5.34206990  12.33087727  23.97529473
>HYDROGEN  1.00000    5.21931984  12.53901024  25.81149654
>HYDROGEN  1.00000    3.81203793  13.00076196  23.17456756
>HYDROGEN  1.00000    6.82279551  13.25344799  23.34883293
> $END
>


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