求助高斯计算中 SCF＝conver＝6的命令似乎没有用，计算后达到-7次方依旧没有收敛

13281252867 · 发表于 Post on 2023-11-6 09:31:58

求助高斯计算中 SCF＝conver＝6的命令似乎没有用，计算后达到-7次方依旧没有收敛，计算如下

%nproc=4
%chk=135.chk
%mem=1000MB
#p b3lyp/6-31g* SCF=conver=6 opt

[No Title]

  0  1
C 0 2.089490 -5.399057 -2.491537
C 0 0.593773 -5.645308 -2.179317
C 0 -0.400686 -4.717805 -2.842106
C 0 0.176760 -4.377214 -4.254006
O 0 1.378527 -3.690214 -4.081161
C 0 2.072122 -3.924517 -2.914514
O 0 3.413417 -3.484819 -3.078157
C 0 3.693291 -2.158639 -2.657835
C 0 5.078091 -1.593622 -3.023277
O 0 5.156012 -0.173110 -2.715509
C 0 4.600811 0.209966 -1.485249
C 0 4.380342 -0.959663 -0.504286
C 0 3.526428 -2.074276 -1.151572
O 0 5.648112 1.079900 -1.014094
C 0 5.206098 2.030432 -0.070718
C 0 5.071150 3.407196 -0.607152
O 0 4.398016 4.254997 0.287403
C 0 4.675403 3.891498 1.628771
C 0 6.042560 3.307236 1.903133
C 0 6.297352 2.066393 0.997302
O 0 4.529900 5.116592 2.361116
C 0 3.221512 5.195975 2.889113
C 0 2.886298 6.657797 2.789085
O 0 1.596165 6.823405 3.149288
C 0 1.295447 6.245061 4.365532
C 0 2.571811 5.795417 5.189862
C 0 3.236037 4.738186 4.338238
O 0 0.564679 5.087344 4.153923
C 0 -0.726804 5.331911 3.706090
C 0 -1.622534 4.286817 4.345625
C 0 -3.005111 4.318860 3.612189
C 0 -2.798403 3.860870 2.231665
O 0 -1.432798 3.908285 1.803541
C 0 -0.786928 5.086582 2.185411
O 0 -2.941552 2.429562 2.048017
C 0 -4.056501 2.091450 1.263018
C 0 -3.707652 1.700284 -0.205756
O 0 -3.496813 0.347357 -0.143473
C 0 -4.761972 -0.301509 -0.074180
C 0 -5.613859 0.278248 0.963324
C 0 -4.752997 0.946747 2.037937
O 0 -4.575475 -1.732749 0.228441
C 0 -3.631756 -2.363324 -0.520645
C 0 -3.772556 -2.524905 -2.022567
O 0 -2.741637 -3.261879 -2.592938
C 0 -2.611691 -4.525866 -2.027749
C 0 -2.289152 -4.402386 -0.586952
C 0 -3.408097 -3.633934 0.157191
O 0 -1.721282 -5.260591 -2.863025
O 0 2.431807 -6.293068 -3.564384
O 0 0.139950 -6.923073 -2.555329
C 0 -0.718519 -3.501414 -5.170920
O 0 -1.874563 -4.127809 -5.584257
C 0 5.245278 -1.667611 -4.518907
O 0 5.456755 -3.019749 -4.986946
O 0 3.934192 -3.300629 -0.587023
O 0 3.809255 -0.533033 0.688868
C 0 4.097122 3.440265 -1.817749
O 0 3.554899 4.693537 -2.101023
O 0 7.596756 2.015149 0.445901
O 0 6.993428 4.263001 1.534162
C 0 3.126874 7.278836 1.501200
O 0 4.479328 7.332987 1.128814
O 0 4.544704 4.571826 4.845330
O 0 2.147820 5.321822 6.420918
C 0 -1.322458 6.283916 1.373438
O 0 -2.523923 6.747133 1.872301
O 0 -1.096207 2.989301 4.363263
O 0 -3.830348 3.359283 4.307646
C 0 -2.534927 2.350865 -0.913117
O 0 -2.706191 3.718664 -1.032733
O 0 -5.468744 1.431101 3.094001
O 0 -6.572309 -0.636619 1.543460
C 0 -5.160861 -2.916640 -2.482609
O 0 -5.204821 -2.765944 -3.913640
O 0 -1.050525 -3.734412 -0.325730
O 0 -4.535883 -4.487011 0.128917
H 0 2.741135 -5.580441 -1.654267
H 0 0.566901 -5.619558 -1.046341
H 0 -0.550985 -3.732681 -2.416078
H 0 0.405390 -5.409600 -4.681820
H 0 1.542303 -3.238616 -2.125506
H 0 2.925261 -1.449391 -3.042730
H 0 5.880203 -2.208973 -2.486934
H 0 3.647835 0.737432 -1.740907
H 0 5.409072 -1.278600 -0.251807
H 0 2.487053 -1.878749 -0.913031
H 0 4.235577 1.705274 0.293298
H 0 6.062594 3.899561 -0.943998
H 0 3.853408 3.221329 2.073097
H 0 6.354799 3.021553 2.962678
H 0 6.044780 1.131408 1.489536
H 0 2.507195 4.724486 2.219006
H 0 3.570809 7.261087 3.510611
H 0 0.714275 6.956450 5.088974
H 0 3.216101 6.699282 5.427963
H 0 2.744561 3.783932 4.389177
H 0 -1.147311 6.355498 3.954223
H 0 -1.984125 4.463431 5.370281
H 0 -3.576917 5.242345 3.691548
H 0 -3.443177 4.371751 1.545670
H 0 0.256928 4.932774 1.749076
H 0 -4.787672 2.960754 1.241776
H 0 -4.566882 1.952326 -0.878141
H 0 -5.281814 -0.318292 -1.018165
H 0 -6.279464 0.983542 0.429220
H 0 -4.051532 0.244450 2.478495
H 0 -2.680415 -1.762325 -0.292299
H 0 -3.617381 -1.456602 -2.372246
H 0 -3.587100 -5.155743 -2.058120
H 0 -2.162860 -5.484414 -0.277523
H 0 -3.148364 -3.619385 1.278151
H 0 1.745416 -6.997684 -3.599344
H 0 -0.735996 -7.066843 -2.104003
H 0 -0.241254 -3.012101 -6.054564
H 0 -1.083667 -2.674284 -4.466295
H 0 -1.826750 -5.052949 -5.621905
H 0 6.190934 -1.249684 -4.929260
H 0 4.440326 -1.088425 -5.094401
H 0 5.017226 -3.591293 -4.349647
H 0 4.086806 -3.191597 0.340375
H 0 3.818043 -1.125629 1.439441
H 0 3.106999 2.862748 -1.684833
H 0 4.669966 3.159762 -2.747401
H 0 2.683168 4.916531 -1.631615
H 0 7.532958 1.276880 -0.210980
H 0 7.784716 3.749645 1.236542
H 0 2.687061 6.656294 0.588839
H 0 2.741332 8.341154 1.580461
H 0 4.937423 6.530882 1.186616
H 0 5.276150 4.505133 4.166710
H 0 2.697770 5.577221 7.200209
H 0 -1.412434 6.086696 0.268488
H 0 -0.609905 7.129698 1.336453
H 0 -2.406549 7.614831 2.242334
H 0 -1.140715 2.504590 3.474178
H 0 -3.281887 2.650189 4.105402
H 0 -1.567569 2.142751 -0.406203
H 0 -2.485367 1.841814 -1.891713
H 0 -2.212978 4.133184 -1.718461
H 0 -4.840416 1.728527 3.875121
H 0 -7.030954 -0.088506 2.215178
H 0 -5.491895 -3.919474 -2.225068
H 0 -5.889425 -2.120627 -2.176569
H 0 -4.477617 -3.265882 -4.283194
H 0 -0.810680 -3.952161 0.570123
H 0 -5.239983 -4.240585 0.821617
C 0 0.818461 -8.752177 0.774594
C 0 -0.690460 -9.028145 0.602637
C 0 -1.579785 -8.203990 1.520523
C 0 -0.969980 -8.278416 2.922377
O 0 0.341578 -7.956655 2.993957
C 0 0.990907 -7.615605 1.781020
O 0 2.372266 -7.297197 2.110225
C 0 2.657620 -6.103098 2.888874
C 0 3.960851 -6.316055 3.693788
O 0 4.655215 -5.107402 4.085292
C 0 3.828904 -3.974976 4.161345
C 0 3.391650 -3.762711 2.720041
C 0 3.064548 -4.937274 1.948891
O 0 4.659758 -2.958251 4.595308
C 0 4.029505 -1.866153 5.220984
C 0 3.823835 -2.004540 6.772607
O 0 4.621161 -1.148945 7.503178
C 0 4.471211 0.232701 7.169663
C 0 4.109711 0.528450 5.755602
C 0 4.590798 -0.531786 4.867630
O 0 3.820747 0.775883 8.271425
C 0 2.391074 0.972201 8.152418
C 0 1.626312 0.684664 9.448828
O 0 0.366500 1.394296 9.563254
C 0 -0.304919 1.534216 8.341776
C 0 0.502236 2.362492 7.404238
C 0 2.023599 2.359532 7.640835
O 0 -0.495226 0.232687 7.904173
C 0 -1.768307 -0.115996 7.531952
C 0 -2.400355 0.843453 6.491033
C 0 -3.873372 0.870211 6.714714
C 0 -4.489366 -0.446248 7.035296
O 0 -4.078835 -0.807288 8.272364
C 0 -2.738939 -0.690870 8.646006
O 0 -4.072074 -1.606796 6.318820
C 0 -5.087284 -2.442114 5.971270
C 0 -4.711212 -3.958608 5.894486
O 0 -5.898088 -4.557730 5.854741
C 0 -6.680108 -4.329287 4.758531
C 0 -6.511457 -3.009617 3.898095
C 0 -5.576128 -2.053270 4.606335
O 0 -6.922932 -5.537915 3.959486
C 0 -5.844196 -6.095254 3.206853
C 0 -5.142477 -7.262655 3.949701
O 0 -4.144518 -8.041340 3.211620
C 0 -3.890783 -7.585865 1.938453
C 0 -5.162486 -7.568554 1.206532
C 0 -6.286806 -6.706436 1.915975
O 0 -2.959944 -8.522323 1.442079
O 0 1.482551 -9.930926 1.264224
O 0 -0.930430 -8.515716 -0.679170
C 0 -1.213826 -9.652063 3.674543
O 0 -0.709183 -9.483831 5.018663
C 0 3.713726 -7.232516 4.934242
O 0 2.569412 -8.082189 4.861871
O 0 2.132665 -4.738876 1.008106
O 0 4.282342 -2.899146 2.115392
C 0 4.072852 -3.406303 7.413186
O 0 3.164867 -3.625073 8.427205
O 0 4.211859 -0.234684 3.531231
O 0 4.671733 1.764749 5.347007
C 0 1.529669 -0.760602 9.864525
O 0 2.779058 -1.315895 10.231741
O 0 2.252137 3.371247 8.612947
O 0 0.062674 3.706745 7.471588
C 0 -2.541843 -0.293166 10.074141
O 0 -2.879736 1.048688 10.387314
O 0 -2.070637 0.397446 5.185265
O 0 -4.452165 1.442880 5.552382
C 0 -3.976454 -4.476665 7.065315
O 0 -2.618761 -4.114229 6.949881
O 0 -6.271809 -0.770000 4.643001
O 0 -5.939755 -3.340075 2.685891
C 0 -5.981426 -8.315268 4.711526
O 0 -6.615586 -9.071079 3.728300
O 0 -5.740891 -8.843467 0.967746
O 0 -6.749052 -5.676038 1.094332
H 0 1.267027 -8.381750 -0.167560
H 0 -0.932365  -10.105926 0.747383
H 0 -1.564668 -7.136266 1.200754
H 0 -1.474864 -7.600505 3.660854
H 0 0.587180 -6.677777 1.457221
H 0 1.800542 -5.924275 3.532792
H 0 4.602816 -6.982026 3.008155
H 0 2.955173 -4.297295 4.829530
H 0 2.435277 -3.363247 2.826022
H 0 3.967318 -5.377464 1.277524
H 0 3.022411 -1.816254 4.630300
H 0 2.719435 -1.635959 6.931137
H 0 5.516802 0.516692 7.421817
H 0 2.993810 0.650886 5.615850
H 0 5.713005 -0.543349 4.993644
H 0 2.057681 0.194580 7.467522
H 0 2.257678 1.141860 10.329108
H 0 -1.276012 2.015821 8.686551
H 0 0.333187 2.005358 6.329357
H 0 2.643100 2.699274 6.767883
H 0 -1.618163 -0.998586 6.823898
H 0 -1.930423 1.849137 6.565630
H 0 -4.190507 1.595005 7.536548
H 0 -5.552825 -0.366171 7.094034
H 0 -2.464224 -1.768801 8.698920
H 0 -5.951374 -2.313750 6.691203
H 0 -4.241077 -4.259075 4.974840
H 0 -7.622241 -4.089666 5.312957
H 0 -7.529321 -2.493097 3.494106
H 0 -4.710077 -1.853581 3.951130
H 0 -5.068856 -5.317786 3.007576
H 0 -4.643353 -6.817061 4.820913
H 0 -3.342290 -6.633710 1.902352
H 0 -4.964888 -7.328119 0.112569
H 0 -7.218853 -7.347292 2.054085
H 0 2.012837  -10.188963 0.556757
H 0 -0.711872 -9.173271 -1.305475
H 0 -0.554811  -10.416573 3.230906
H 0 -2.293432 -9.870416 3.844549
H 0 0.187809 -9.341553 4.950483
H 0 4.604874 -7.942201 5.131606
H 0 3.495943 -6.642301 5.814645
H 0 1.757950 -7.486729 4.901888
H 0 2.522139 -4.541091 0.185517
H 0 4.513008 -2.291433 2.829861
H 0 5.111116 -3.428724 7.695020
H 0 4.068780 -4.249286 6.631504
H 0 3.369656 -3.186547 9.278269
H 0 4.379245 0.705891 3.302135
H 0 4.485175 2.560072 5.770211
H 0 1.167874 -1.359645 8.992246
H 0 0.829847 -0.900353 10.775420
H 0 3.177538 -0.815102 10.956959
H 0 1.450263 3.632254 9.162016
H 0 0.738756 4.249197 6.996268
H 0 -1.431791 -0.304985 10.319710
H 0 -3.147484 -1.035999 10.747558
H 0 -2.816820 1.127425 11.340217
H 0 -2.706669 -0.355331 5.073492
H 0 -4.652177 2.389161 5.769249
H 0 -4.275569 -3.871772 7.951860
H 0 -3.989199 -5.545929 7.349287
H 0 -2.074331 -4.065706 7.718262
H 0 -5.722903 0.013782 4.576424
H 0 -6.133333 -2.578878 2.039165
H 0 -5.277195 -9.009959 5.270558
H 0 -6.725190 -7.841843 5.325613
H 0 -7.528633 -9.474774 4.002773
H 0 -5.773305 -9.361598 1.757146
H 0 -7.578778 -5.401599 1.551968
C 0 0.892214 1.729784 2.309943
C 0 0.772110 0.726188 3.164649
C 0 0.117875 -0.400751 2.807984
C 0 -0.285699 -0.457552 1.515186
C 0 0.011557 0.422463 0.577803
C 0 0.628932 1.567085 0.985796
C 0 0.463926 -1.443246 4.962076
C 0 0.356302 -2.429486 5.848886
C 0 -0.207468 -3.590961 5.529186
C 0 -0.716467 -3.645325 4.295285
C 0 -0.614190 -2.638739 3.369464
C 0 -0.020552 -1.488234 3.633208
B 0 -0.071348 -4.926572 6.405763
O 0 0.570891 -6.168128 5.539182
O 0 -0.380271 -4.833405 7.977546
H 0 1.166153 2.678688 2.787058
H 0 1.138223 0.910762 4.166573
H 0 -0.733034 -1.370064 1.169414
H 0 -0.192979 0.381280 -0.467360
H 0 0.717229 2.367904 0.280509
H 0 0.956189 -0.550829 5.408035
H 0 0.799845 -2.288774 6.847871
H 0 -1.029764 -4.663277 3.935207
H 0 -1.025064 -2.851191 2.365630
H 0 0.101120 -6.936257 5.742884
H 0 0.424071 -4.755052 8.448825

zjxitcc · 发表于 Post on 2023-11-6 09:39:05

（1）直接截图给出报错信息，不要说“似乎没有用，计算后达到-7次方依旧没有收敛”。
（2）4核1GB对于这个体系来说太小了，如果你用的是Windows版本Gaussian，则必须换成Linux g16。
（3）太长的输入文件应压缩后上传，不宜直接复制粘贴到帖子里。
（4）强烈建议阅读《谈谈“计算时是否需要加DFT-D3色散校正？”》http://sobereva.com/413

13281252867 · 发表于 Post on 2023-11-6 09:48:56

谢谢您的回复
报错显示的图像如下 SCF convergence 2.54D-1 required1.00D-08 但是我前面设置了SCF=conver=6

zjxitcc · 发表于 Post on 2023-11-6 09:58:04

本帖最后由 zjxitcc 于 2023-11-7 10:28 编辑

13281252867 发表于 2023-11-6 09:48
谢谢您的回复
报错显示的图像如下 SCF convergence 2.54D-1 required1.00D-08 但是我前面设置了SCF=conver ...

这是g16故意设置的，它达到了你的收敛要求，但是它认为如果你要做结构优化，这么低的要求是不够的，要收敛到正常精度。对于这个问题，不同的人会推荐你不同的解决办法。我个人的建议是，先收敛到正常收敛限，然后读取轨道做结构优化。

注意，我这里给出了建议，不代表可以忽略2楼中我给出的其他具体建议。

ahxb · 发表于 Post on 2023-11-6 10:03:00

你这个大小的体系不如考虑用ONIOM

13281252867 · 发表于 Post on 2023-11-6 10:12:05

zjxitcc 发表于 2023-11-6 09:58
这是g16故意设置的，它达到了你的收敛要求，但是它认为如果你要做结构优化，这么低的要求是不够的，要收 ...

感谢您的建议，我就是现在做计算一直达不到正常收敛线，试过延长步数也不行

13281252867 · 发表于 Post on 2023-11-6 10:12:37

ahxb 发表于 2023-11-6 10:03
你这个大小的体系不如考虑用ONIOM

因为要做对比，之前的几组没有这么大体系的已经用了高斯

zjxitcc · 发表于 Post on 2023-11-6 10:15:40

本帖最后由 zjxitcc 于 2023-11-6 10:44 编辑

13281252867 发表于 2023-11-6 10:12
感谢您的建议，我就是现在做计算一直达不到正常收敛线，试过延长步数也不行

不要盲目乱试关键词，不能乱做计算。当前几何结构看上去不是很合理，建议用GFN2-xTB（使用xtb程序）或PM7（使用mopac程序）先优化一下。

sobereva · 发表于 Post on 2023-11-7 09:14:54

13281252867 发表于 2023-11-6 09:48
谢谢您的回复
报错显示的图像如下 SCF convergence 2.54D-1 required1.00D-08 但是我前面设置了SCF=conver ...

令Gaussian 16中SCF未收敛到默认收敛限也能继续做后续计算的方法
http://sobereva.com/625（http://bbs.keinsci.com/thread-26427-1-1.html）

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[Gaussian/gview] 求助高斯计算中 SCF＝conver＝6的命令似乎没有用，计算后达到-7次方依旧没有收敛