Лучше не буду создавать новых тем, а спрошу здесь. Пожалуйста, прошу помочь всех сталкивающихся с данной проблемой, возникающей при SADPOINT. Ситуация в целом похожа на проблему
Avelonа
viewtopic.php?f=71&t=65762&start=20
В моем случае это органические соединения, различные производные одного класса (с выбором базисов разберусь позже, сейчас просто для проверки считаю в 3-21G). Шапка следующая:
$CONTRL SCFTYP=RHF RUNTYP=SADPOINT MULT=1 UNITS=ANGS ICHARG=-2 $END
$SYSTEM TIMLIM=1000 MEMORY=90000000 $END
$BASIS GBASIS=N21 NGAUSS=3 $END
$SCF DIRSCF=.T. DIIS=.T. $END
$ZMAT DLC=.t. AUTO=.t. $END
$DFT DFTTYP=B3PW91 $END
$statpt method=GDIIS nstep=2000 HESS=CALC opttol=0.00001 $END
При расчетах происходит вылет со следующими словами:
Вариант1
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
---------------START SECOND ORDER SCF---------------
1 0 0 -1248.315574171 -1248.315574171 0.001218078 0.000525060 301060817 156343838
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 503.029514
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.203942
2 1 0 -855.230600950 393.084973221 0.372498798 22.016330877 173853622 170285843
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.106537
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.198435
3 2 0 -854.962006760 0.268594189 0.620213739 22.172362427 286227240 158139363
4 3 0 -853.658269730 1.303737031 0.398195463 22.335352521 291427793 157432294
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 4.720934
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.132550
5 4 0 -855.129447080 -1.471177351 0.330881091 22.217631146 285743998 158118295
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 2.618164
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.144891
6 5 0 -856.423191378 -1.293744298 0.226868230 22.085414235 289921538 157717759
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.478266
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.085913
7 6 0 -856.752858880 -0.329667502 0.257199102 21.972102247 289466933 157846792
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 138.426792
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.088891
8 7 0 -856.661059275 0.091799606 0.426608455 21.817636068 295655416 157105735
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 2.599397
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.939393
9 8 0 -855.961154791 0.699904483 0.599824674 21.657260678 300121152 156529917
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 2.576234
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.867633
10 9 0 -854.412104037 1.549050754 0.794805762 21.482721855 304168408 156028665
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 8.359131
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.855985
11 10 0 -852.517083567 1.895020470 1.076698346 21.254723587 307552384 155613737
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 2.579377
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.788467
12 11 0 -850.484773404 2.032310163 1.407383834 21.780537125 309919398 155330325
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 201.854777
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.790550
13 12 0 -848.517115303 1.967658101 1.579529513 23.466553352 313557997 154888852
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 117.916376
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.795696
14 13 0 -846.622270402 1.894844901 1.680595216 25.234299759 314973136 154709587
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 1.523653
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.778422
15 14 0 -844.958156010 1.664114392 2.051202705 26.975713280 315849933 154590234
SOSCF ENCOUNTERS A SERIOUS PROBLEM IN -SONEWT-
THE ROTATION ANGLE VECTOR HAS A HUGE NORM, SQCDF= 7.138E+04
REEXAMINE STARTING VECTORS, APPROPRIATENESS OF YOUR SCFTYP, ETC...
Вариант 2
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 0 36400.066054782 36400.066054782 58.859547503 0.000000000 1389350298 765776277
2 1 0 2383.997101665-34016.068953117 65.403657987 9.274819959 1389223554 765808317
3 2 0100716.217359528 98332.220257864 65.388976117 44.401747348 1392952383 765179682
FSF: fatal error no. 0x00020017 in sub READREC on unit 10
Вариант 3
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 0 -2610.710044168 -2610.710044168 0.506167168 0.000000000 -1 79155561
---------------START SECOND ORDER SCF---------------
2 1 0 -2616.960954403 -6.250910235 0.729511914 0.079922853 -1 92492419
3 2 0 -2617.449619624 -0.488665220 2.028067596 0.110415609 771265936 186037231
4 3 0 -2617.958670902 -0.509051278 17.606309930 0.086581723 412472897 196783200
5 4 0 -2626.014168945 -8.055498043 97.769849657 4.850141392 -1 81634159
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 9.815651
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 7.030366
6 5 0 -2437.264099681 188.750069264 87.912320745 59.964365144 1009652478 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 3.766801
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 7.021714
7 6 0 -2597.385941046 -160.121841366 262.422879200 60.227785440 1573520703 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.734442
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.983126
8 7 0 -3285.118345691 -687.732404645 377.004075358 591.211802884 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 2.728035
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.991088
9 8 0 -1617.439342894 1667.679002797 217.5400274541468.072056560 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 2.226259
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.970105
10 9 0 -2911.251727714 -1293.812384820 246.1061527855100.510441210 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 14.003616
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.961475
11 10 0 4194.499119323 7105.750847037 290.4348505965363.247966698 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 2.063083
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.976165
12 11 0 18829.107563109 14634.608443785 119.7111069502879.899637653 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 2.323194
13 12 0 31100.548460760 12271.440897651 240.9616150114057.097117145 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 46.501962
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.960216
14 13 0-48644.366303465-79744.914764225 224.8515825603312.212788524 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 6.024019
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 7.012757
15 14 0-67787.606329552-19143.240026087 229.0683377267038.873708950 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 15.311106
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.557322
16 15 0-50899.868995449 16887.737334103 268.2876024125167.326191995 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 86.592094
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.236156
17 16 0 2285.283970983 53185.152966433 216.4528598073263.977434578 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 459.395842
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.106121
18 17 0-13984.866039232-16270.150010215 201.1024248223206.901497637 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 220.808169
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.543690
19 18 0****************-92269.340540788 231.3827936264564.793493094 -1 -1
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 262.706889
SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.212088
20 19 0****************-36873.126004724 147.0367139488937.663126458 -1 -1
SOSCF ENCOUNTERS A SERIOUS PROBLEM IN -SONEWT-
THE ROTATION ANGLE VECTOR HAS A HUGE NORM, SQCDF= 3.145E+03
REEXAMINE STARTING VECTORS, APPROPRIATENESS OF YOUR SCFTYP, ETC...
Похоже, что проблема с алгоритмами сходимости, нужно попробовать другие критерии? Пару итераций FF делает, а вот дальше все непонятно. В теме
Avelonа вроде бы ни к каким выводам не пришли.