计算18碳环可视化极化率时报错

876449830 · 发表于 Post on 2021-8-4 12:18:08

本帖最后由 876449830 于 2021-8-4 12:22 编辑

重复sob老师帖子中的算例（http://sobereva.com/547），报错如图，输入文件如下，请各位老师予以指点，谢谢！
%chk=F:\G09W\Scratch\C18\C18-polar.chk
#p opt wb97xd/gen polar=gamma

wb97xd/def-tzvp opted

0 1
C                0.61024900 3.64231800 0.00000000
C                -0.67229900 -3.63137700 0.00000000
C                3.69295200 0.03150400 0.00000000
C                -3.69295200 0.03150400 0.00000000
C                -2.80871500 2.39791700 0.00000000
C                2.84921500 -2.34965000 0.00000000
C                2.80871500 2.39791700 0.00000000
C                -2.84921500 -2.34965000 0.00000000
C                1.87375900 3.18243800 0.00000000
C                -1.81919300 -3.21394200 0.00000000
C                -3.45946400 -1.29266800 0.00000000
C                3.45946400 -1.29266800 0.00000000
C                3.48101400 1.23346000 0.00000000
C                -3.48101400 1.23346000 0.00000000
C                -1.87375900 3.18243800 0.00000000
C                1.81919300 -3.21394200 0.00000000
C                0.67229900 -3.63137700 0.00000000
C                -0.61024900 3.64231800 0.00000000

0.0

-H
S  8 1.00
1776.77555900    0.00004432
254.01771200    0.00037180
   54.69803900    0.00209449
   15.01834400    0.00886027
   4.91507800    0.03055419
   1.79492400    0.09028583
   0.71071600    0.21342520
   0.30480200    0.35184796
S  1 1.00
   0.13804600    1.00000000
S  1 1.00
   0.06215700    1.00000000
S  1 1.00
   0.02798700    1.00000000
P  6 1.00
   1.79492400    0.07350897
   0.71071600    0.27614771
   0.30480200    0.69516824
   0.13804600    1.00000000
   0.06215700    0.46440698
   0.02798700    0.00441690
P  6 1.00
   1.79492400    0.00548133
   0.71071600    0.05200399
   0.30480200    0.30525544
   0.13804600    0.96954390
   0.06215700    1.00000000
   0.02798700    0.02112285
P  6 1.00
   1.79492400    0.00018981
   0.71071600    0.00454811
   0.30480200    0.06224947
   0.13804600    0.43654970
   0.06215700    1.00000000
   0.02798700    0.04691225
****
-C
S 10 1.00
  50557.50067000    0.00005526
7524.78560100    0.00043430
1694.32759900    0.00231570
472.82278900    0.00987212
151.71075200    0.03521672
   53.91874600    0.10418521
   20.65931100    0.24125207
   8.38397600    0.38393711
   3.57701500    0.30819995
   1.54711800    0.06856299
S 10 1.00
  50557.50067000    0.00001178
7524.78560100    0.00009247
1694.32759900    0.00049504
472.82278900    0.00211310
151.71075200    0.00767404
   53.91874600    0.02337124
   20.65931100    0.05908680
   8.38397600    0.11334910
   3.57701500    0.15103391
   1.54711800    0.01463867
S  1 1.00
   0.61301300    1.00000000
S  1 1.00
   0.24606800    1.00000000
S  1 1.00
   0.09908700    1.00000000
S  1 1.00
   0.03990049    1.00000000
P  5 1.00
   83.33315500    0.00125379
   19.55761100    0.00963921
   6.08036500    0.04287690
   2.17931700    0.13509233
   0.86515000    0.28235059
P  1 1.00
   0.36194400    1.00000000
P  1 1.00
   0.15474000    1.00000000
P  1 1.00
   0.06542900    1.00000000
P  1 1.00
   0.02766550    1.00000000
D  6 1.00
   2.17931700    0.11792135
   0.86515000    0.39116950
   0.36194400    0.81390179
   0.15474000    1.00000000
   0.06542900    0.43641575
   0.02766550    0.00380284
D  6 1.00
   2.17931700    0.00811226
   0.86515000    0.06778654
   0.36194400    0.33713240
   0.15474000    0.96887394
   0.06542900    1.00000000
   0.02766550    0.02060816
D  6 1.00
   2.17931700    0.00024355
   0.86515000    0.00512652
   0.36194400    0.06094378
   0.15474000    0.40967076
   0.06542900    1.00000000
   0.02766550    0.04873838
****
-N
S 10 1.00
  74761.71510600    0.00005020
  11123.65381300    0.00039447
2512.68569700    0.00208805
703.77728500    0.00890585
225.47879300    0.03208088
   79.61581000    0.09742409
   30.23728300    0.23172854
   12.26362200    0.37753869
   5.26508600    0.31862375
   2.33347100    0.08257637
S 10 1.00
  74761.71510600    0.00001107
  11123.65381300    0.00008686
2512.68569700    0.00046171
703.77728500    0.00197057
225.47879300    0.00722511
   79.61581000    0.02255526
   30.23728300    0.05855417
   12.26362200    0.11399795
   5.26508600    0.15412045
   2.33347100    0.02354601
S  1 1.00
   0.90185600    1.00000000
S  1 1.00
   0.35833600    1.00000000
S  1 1.00
   0.14109300    1.00000000
S  1 1.00
   0.05554660    1.00000000
P  5 1.00
126.66656700    0.00115164
   29.83738900    0.00901623
   9.39403800    0.04081538
   3.40510400    0.13009656
   1.35000000    0.27771507
P  1 1.00
   0.55769600    1.00000000
P  1 1.00
   0.23244900    1.00000000
P  1 1.00
   0.09426400    1.00000000
P  1 1.00
   0.03822650    1.00000000
D  6 1.00
   3.40510400    0.10788009
   1.35000000    0.36574065
   0.55769600    0.78002822
   0.23244900    1.00000000
   0.09426400    0.46985178
   0.03822650    0.00166707
D  6 1.00
   3.40510400    0.00635618
   1.35000000    0.05435312
   0.55769600    0.28060653
   0.23244900    0.86309242
   0.09426400    1.00000000
   0.03822650    0.00874933
D  6 1.00
   3.40510400    0.00017596
   1.35000000    0.00379522
   0.55769600    0.04742923
   0.23244900    0.35000600
   0.09426400    1.00000000
   0.03822650    0.02157526
****
-O
S 10 1.00
105374.94531700    0.00004589
  15679.24033100    0.00036064
3534.54467600    0.00191970
987.36516000    0.00820637
315.97875200    0.02972464
111.65428100    0.09045293
   42.69945100    0.21739724
   17.39559600    0.36873306
   7.43830900    0.33724591
   3.22286200    0.09686496
S 10 1.00
105374.94531700    0.00001042
  15679.24033100    0.00008173
3534.54467600    0.00043708
987.36516000    0.00186821
315.97875200    0.00688954
111.65428100    0.02150602
   42.69945100    0.05631168
   17.39559600    0.11273568
   7.43830900    0.16012874
   3.22286200    0.03398563
S  1 1.00
   1.25387700    1.00000000
S  1 1.00
   0.49515500    1.00000000
S  1 1.00
   0.19166500    1.00000000
S  1 1.00
   0.07418984    1.00000000
P  5 1.00
200.00000000    0.00089216
   46.53336700    0.00734907
   14.62180900    0.03487531
   5.31306400    0.11482379
   2.10252500    0.25615641
P  1 1.00
   0.85022300    1.00000000
P  1 1.00
   0.33759700    1.00000000
P  1 1.00
   0.12889200    1.00000000
P  1 1.00
   0.04921000    1.00000000
D  6 1.00
   5.31306400    0.08385656
   2.10252500    0.29738041
   0.85022300    0.68233805
   0.33759700    1.00000000
   0.12889200    0.60072098
   0.04921000    0.01664147
D  6 1.00
   5.31306400    0.00338645
   2.10252500    0.03034760
   0.85022300    0.17219475
   0.33759700    0.63555712
   0.12889200    1.00000000
   0.04921000    0.07255902
D  6 1.00
   5.31306400    0.00008215
   2.10252500    0.00186041
   0.85022300    0.02610436
   0.33759700    0.24265094
   0.12889200    1.00000000
   0.04921000    0.19004830
****
-F
S 10 1.00
103109.46423400    0.00006366
  15281.00672000    0.00050279
3441.53919800    0.00266766
967.09483000    0.01120010
314.03533800    0.03909710
113.44229600    0.11226358
   44.64472700    0.24719701
   18.94287400    0.36800903
   8.53274300    0.29085149
   3.91940100    0.07818521
S 10 1.00
103109.46423400    0.00001474
  15281.00672000    0.00011634
3441.53919800    0.00061944
967.09483000    0.00260886
314.03533800    0.00928399
113.44229600    0.02763870
   44.64472700    0.06719207
   18.94287400    0.12201110
   8.53274300    0.15074579
   3.91940100    0.00912263
S  1 1.00
   1.56815700    1.00000000
S  1 1.00
   0.62329000    1.00000000
S  1 1.00
   0.24086100    1.00000000
S  1 1.00
   0.09307700    1.00000000
P  5 1.00
245.33028700    0.00098573
   56.91900500    0.00825476
   17.60456800    0.04062271
   6.27499500    0.13437430
   2.44703000    0.27903684
P  1 1.00
   0.99506000    1.00000000
P  1 1.00
   0.40397300    1.00000000
P  1 1.00
   0.15481000    1.00000000
P  1 1.00
   0.05932600    1.00000000
D  6 1.00
   6.27499500    0.10661489
   2.44703000    0.35452776
   0.99506000    0.72614122
   0.40397300    1.00000000
   0.15481000    0.61321362
   0.05932600    0.01693680
D  6 1.00
   6.27499500    0.00428935
   2.44703000    0.03657616
   0.99506000    0.18422944
   0.40397300    0.62493504
   0.15481000    1.00000000
   0.05932600    0.07207313
D  6 1.00
   6.27499500    0.00010582
   2.44703000    0.00231397
   0.99506000    0.02866215
   0.40397300    0.23948678
   0.15481000    1.00000000
   0.05932600    0.18807338
****

zjxitcc · 发表于 Post on 2021-8-4 13:04:44

你这跟“可视化极化率时报错”没有关系，红框也框错了，那么明显的Convergence failure没看到么
看sob老师博文《解决SCF不收敛问题的方法》http://sobereva.com/61

sobereva · 发表于 Post on 2021-8-5 23:10:22

opt和gamma不要一起用

直接用博文里的坐标

体系里元素只有碳，贴那么多其它元素的定义干嘛

876449830 · 发表于 Post on 2021-8-8 13:13:24

zjxitcc 发表于 2021-8-4 13:04
你这跟“可视化极化率时报错”没有关系，红框也框错了，那么明显的Convergence failure没看到么
看sob老师 ...

谢谢老师，换成G16就没报错了

876449830 · 发表于 Post on 2021-8-8 13:15:05

sobereva 发表于 2021-8-5 23:10
opt和gamma不要一起用

直接用博文里的坐标

好的，谢谢sob老师，全贴进去的操作搞习惯了，尽量改。后来换做G16去算没有报错，然后按照博文重复出来了。

zx4562430 · 发表于 Post on 2021-8-9 11:41:40

876449830 发表于 2021-8-8 13:13
谢谢老师，换成G16就没报错了

那相当于你使用int(acc2e=12,ultrafine)关键词提升了积分格点精度，这是G16默认的设置，而G09的默认设置为int(acc2e=10,fine)，也就是其默认的积分精度与积分格点精度都不如G16，这种提升积分格点精度的方法，本来就是一种解决SCF不收敛也就是你502错误的方法，一般对于M06、M06-2X等明尼苏达系列泛函更加需要。

876449830 · 发表于 Post on 2021-8-9 15:12:27

zx4562430 发表于 2021-8-9 11:41
那相当于你使用int(acc2e=12,ultrafine)关键词提升了积分格点精度，这是G16默认的设置，而G09的默认设置 ...

原来是这样，有点明白了，谢谢老师

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