Alex Granovsky
gran@classic.chem.msu.su
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
>