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SCF does not converge, oscillates wildly from beginning.

Ian Dunn
iansdunn@gmail.com


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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