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标题: 求助：ORCA算有机自由基SCF不收敛 [打印本页]

作者
Author: 霜晨月 时间: 2020-10-16 20:17
标题: 求助：ORCA算有机自由基SCF不收敛
本帖最后由霜晨月于 2020-10-28 09:59 编辑

体系是个有机自由基过渡态，是Gaussian优化到收敛的结构。
关键词如下：
! PWPB95 D3 ma-def2-TZVPP autoaux RIJCOSX grid4 gridx4 tightSCF noautostart miniprint nopop SCFConvForced
%maxcore  1000
%base "TS-opted-SP"
%pal nprocs 4 end
%cpcm
smd true
SMDsolvent "acetonitrile"
end
* xyz 1 2
（下略）

这是计算结果：
--------------
SCF ITERATIONS
--------------
ITER    Energy       Delta-E       Max-DP    RMS-DP    [F,P]    Damp
            ***  Starting incremental Fock matrix formation  ***
  0 -968.0862874459 0.000000000000 4.12848639  0.00966145  0.1923863 0.7000
  1 -968.3421749754  -0.255887529500 4.17260600  0.00878925  0.1019968 0.7000
                           ***Turning on DIIS***
  2 -968.4722249054  -0.130049929997 4.31661695  0.00867907  0.0537486 0.0000
  3 -968.6924805563  -0.220255650949 6.02077166  0.01546427  0.0553888 0.0000
  4 -968.7313331050  -0.038852548699 2.53725786  0.00586539  0.0104282 0.0000
  5 -968.7361129270  -0.004779821957 3.97867055  0.01016687  0.0077238 0.0000
  6 -968.7387464586  -0.002633531583 1.48345532  0.00344193  0.0042505 0.0000
  7 -968.7404286071  -0.00168214852510.13365660  0.02306307  0.0032348 0.0000
  8 -968.7414242796  -0.000995672517 7.60953735  0.01764091  0.0019887 0.0000
  9 -968.7418627328  -0.00043845322627.16157658  0.05764463  0.0011451 0.0000
10 -968.7420175546  -0.00015482177245.68870467  0.12275903  0.0006783 0.0000
            *** Restarting incremental Fock matrix formation ***
                                 *** Resetting DIIS ***
11 -968.7421261261  -0.00010857148865.78570632  0.14221629  0.0002761 0.0000
12 -968.7421442861  -0.00001816003217.70805589  0.03200012  0.0002641 0.0000
13 -968.7421498579  -0.00000557175133.47196467  0.06394048  0.0000838 0.0000
14 -968.7421582862  -0.00000842833511.50917026  0.02040006  0.0000367 0.0000
15 -968.7421620611  -0.00000377484616.36406679  0.03457606  0.0000205 0.0000
16 -968.7421643223  -0.00000226121212.80360648  0.02392080  0.0000156 0.0000
17 -968.7421654187  -0.000001096429968.27059821  1.92434057  0.0000123 0.0000
18 -968.7421427284 0.00002269028918212627.70277810 38345.08742560  0.0000123 0.0000
19 -954.3617967759  14.38034595249582926.39532277 135.41287821  3.7173353 0.7000
20 -954.4863557658  -0.12455898991497880.84699906 171.13476471  3.7172720 0.7000
21 -954.6342769454  -0.147921179557142052.25056515 228.09232831  3.7166175 0.7000
22 -954.4301431432 0.204133802150171324.11062677 275.54625474  3.7175811 0.7000
23 -954.1726637495 0.2574793937424761036.61267208 10238.65982815  3.7178894 0.7000
24 -953.6618673776 0.5107963718693938844.70674860 8477.92468839  0.3405812 0.7000
25 -958.2142849985  -4.5524176208319950687.99438415 20189.82493805  0.0871601 0.0000
26 -959.7801645573  -1.565879558856171144.21114657 484.58762099  0.1180311 0.7000
27 -959.9710935009  -0.190928943618126931.99115308 265.29323478  0.1117767 0.7000
28 -960.0968640703  -0.1257705693752378312.93761233 4691.18072601  0.1043681 0.7000
29 -962.1437496042  -2.0468855339379368069.09540838 23262.17978989  0.0417808 0.0000
30 -919.5351157618  42.6086338424372176121.32915698 5336.32632460  1.3876068 0.7000
            *** Restarting incremental Fock matrix formation ***
                                 *** Resetting DIIS ***
31 -937.9129043025 -18.3777885407039267953.92544666 27027.99999737  0.0938813 0.0000
32 -870.4056802362  67.507224066273547372.40787760 1220.37899734  0.2698484 0.7000
33 -874.3235156275  -3.917835391231442530.11751981 991.34757562  0.2414183 0.7000
34 -877.5020532236  -3.178537596105389174.80522765 876.81532483  0.2247093 0.7000
35 -880.2800741925  -2.778020968950419880.13672581 990.23649499  0.2106651 0.7000
36 -885.0709524285  -4.7908782360043603504.68599074 10646.47532562  0.1929554 0.7000
37 -943.2507181436 -58.1797657151101938494.07687518 5373.41621465  0.1079737 0.7000
38 -943.2403585689 0.0103595747157814247.44399783 24538.60898378  0.0452921 0.0000
39 -859.1571007942  84.0832577747373018885.82439307 9430.07196196  0.1098758 0.7000
40 -915.0868702178 -55.9297694236611408876.36448068 4025.83228562  0.1231451 0.7000
41 -924.1084887644  -9.021618546556496941.71317311 1756.17807044  0.1242317 0.7000
42 -915.4368688011 8.6716199632591909465.86938132 6027.60420124  0.1264771 0.7000
43 -940.7052422901 -25.2683734889972088216.21735689 7168.92430599  0.1435832 0.7000
44 -961.1344334244 -20.4291911342295690968.99843772 15264.88143947  0.0961545 0.0000
45 -946.1873788249  14.94705459944914978494.70901438 44444.14962175  0.0994133 0.0000
46 -823.9998975891 122.1874812358141949255.00060979 5073.85439692  0.2341512 0.7000
47 -840.5150783358 -16.5151807466934765286.20910249 11920.84204543  0.6490362 0.7000
48 -898.5716176339 -58.0565392981292383705.79478039 8087.07477894  0.5092467 0.7000
49 -944.9181844119 -46.3465667780071566787.47174162 4223.99096858  0.2671257 0.7000
50 -941.6164948035 3.3016896084241473177.50267313 5690.49913312  0.1055552 0.7000
            *** Restarting incremental Fock matrix formation ***
51 -955.7056075936 -14.0891127900625676568.03757685 15871.81586969  0.0641458 0.0000
52 -951.4406511617 4.2649564319041519800.18511873 4383.19280730  0.2458814 0.7000
53 -960.7601519282  -9.3195007665201275594.36297761 3363.45383232  0.1886651 0.7000
54 -962.7513114176  -1.991159489452903907.29755251 2396.16259765  0.1411599 0.7000
55 -964.8638451228  -2.112533705179632550.29756287 1676.95639400  0.1518527 0.7000
56 -966.0894024395  -1.2255573166993754657.58728227 8040.09394407  0.1600613 0.7000
57 -961.7041447494 4.3852576901104095384.88213846 10182.06147270  0.1359643 0.7000
58 -960.9824477485 0.7216970008592605328.53710577 6426.58320533  0.4980587 0.7000
59 -944.1544174664  16.8280302821665162579.28026109 19282.65726375  0.0434827 0.0000
60 -892.4712778690  51.6831395973772686527.26812542 6571.27558556  0.1126130 0.7000
61 -930.5293926145 -38.0581147455367344113.41657786 22820.67449174  0.0917650 0.0000
62 -909.0351496135  21.4942430010542264356.82362001 6233.84928128  1.2551957 0.7000
63 -939.4252975678 -30.3901479542959418702.85683754 26748.64567334  0.0186134 0.0000
64 -879.3125233228  60.112774244935296091.99509638 719.79079092  0.1156732 0.7000
65 -877.4419999425 1.870523380387135544.30745224 469.77116921  0.1052554 0.7000
66 -876.5283338330 0.913666109432722137.70366813 1740.60301697  0.0954303 0.0000
67 -873.6160149413 2.912318891677839554.12799538 1949.64444537  0.0734046 0.0000
68 -876.3912633966  -2.77524845521410875362.33251585 34071.65843876  0.0703232 0.0000
69 -841.8234734220  34.567789974543624613.16477180 1515.33092121  0.6934603 0.7000
70 -846.8113084057  -4.98783498368711247500.05458774 34388.67446442  0.0532613 0.0000
            *** Restarting incremental Fock matrix formation ***
                                 *** Resetting DIIS ***
71 -892.6564977297 -45.8451893239573700283.04236142 11358.50172557  0.4504813 0.7000
72 -948.8370619206 -56.1805641909846219637.34894118 21125.32236226  0.0441821 0.0000
73 -863.4737336584  85.363328262260904847.86058515 2528.01719184  0.9234349 0.7000
74 -872.0748732929  -8.6011396344734681124.58992567 13902.45192254  0.0941665 0.0000
75 -922.7990202501 -50.724146957290285160.68548325 820.04833808  0.2679405 0.7000
76 -925.7752635371  -2.976243286991619479.02935430 1900.58564214  0.1540821 0.7000
77 -933.0706452357  -7.2953816985972672174.71139138 7976.36853231  0.1196768 0.7000
78 -960.2330795634 -27.1624343276874742975.78782254 15044.45240315  0.0837382 0.0000
79 -912.0543717279  48.1787078355613896436.48572918 11685.92469992  0.2108116 0.7000
80 -955.7769194324 -43.7225477045807216177.41063617 21894.72307676  0.0316064 0.0000
81 -861.8725209057  93.9043985267421138820.80940278 3139.64450700  0.7482552 0.7000
82 -873.2303483797 -11.3578274740372952683.07360210 8922.09074367  0.2913408 0.7000
83 -929.0882851498 -55.8579367700877404938.08144583 23618.24007959  0.0395208 0.0000
84 -905.3417145841  23.74657056568610143972.32845654 31940.42026869  0.0879673 0.0000
85 -873.2020617643  32.1396528198133027056.57538282 9630.78664347  0.1307085 0.7000
86 -942.0746525485 -68.8725907842162482618.78633637 6997.28158747  0.2118232 0.7000
87 -959.3740032649 -17.2993507163845362515.84099336 15296.84890427  0.0617067 0.0000
88 -875.6018861728  83.7721170921435760693.56722160 16738.37135355  0.0482521 0.0000
89 -930.0087226680 -54.40683649526212425947.24658643 31385.20120145  0.0396173 0.0000
90 -889.9526113957  40.056111272296333072.49179865 732.89999572  0.4178152 0.7000
            *** Restarting incremental Fock matrix formation ***
                                 *** Resetting DIIS ***
91 -890.6527787673  -0.70016737151811103727.77920115 33887.53456649  0.0383024 0.0000
92 -853.2895129574  37.363265809910510324.40796469 1296.62012795  0.2001145 0.7000
93 -857.0546422441  -3.765129286722516012.36807584 1329.04554697  0.7330791 0.7000
94 -860.8464660447  -3.791823800626480354.14847585 1246.06871945  0.6658860 0.7000
95 -864.5965639961  -3.750097951437194720.93472628 489.29558579  0.5051966 0.7000
96 -865.4910384397  -0.8944744435832747183.38754422 9376.36757083  0.3746596 0.7000
97 -934.5475353122 -69.0564968724561998869.93936047 6539.33490694  0.1707494 0.7000
98 -947.5404020393 -12.9928667271331447870.41260068 4585.74957360  0.1854103 0.7000
99 -940.2784017334 7.2620003059161024415.77248068 3228.10478833  0.2200554 0.7000
100 -927.3353032445  12.943098488940708205.79428470 2258.11437871  0.2334428 0.7000
101 -914.3135092416  13.0217940028311317357.84146376 3410.56148752  0.2428389 0.7000
102 -915.7896112061  -1.4761019644342904912.24634516 9013.09544139  0.1058201 0.7000
103 -950.4767224005 -34.6871111943977242270.70289626 17397.71482972  0.0523063 0.0000
104 -932.3490973673  18.1276250331941849257.36633108 5378.02575588  0.2534477 0.7000
105 -919.8382386980  12.5108586692451488254.12107810 4331.60372273  0.2599196 0.7000
106 -906.7865725297  13.051666168316782585.12298845 2290.62340666  0.2899353 0.7000
107 -897.8250276112 8.961544918456975390.97332479 2749.86814474  0.2665782 0.7000
108 -906.2900120797  -8.4649844684343015676.68953875 9286.91831428  0.3948362 0.7000
109 -947.2043613865 -40.9143493068241795320.71405044 5831.55126211  0.1224921 0.7000
110 -952.5104644495  -5.3061030629991468528.00004999 4189.84206253  0.1442675 0.7000
            *** Restarting incremental Fock matrix formation ***
                                 *** Resetting DIIS ***
111 -945.5477839651 6.9626804843937618910.67814041 23813.35346469  0.0757352 0.0000
112 -857.6575803792  87.8902035858763476262.71773941 10293.62600032  0.2365252 0.7000
113 -926.9846264316 -69.3270460523782443985.83242884 7195.47633846  0.6811085 0.7000
114 -953.3754286980 -26.3908022663721045548.39462192 3692.37126377  0.3071068 0.7000
115 -939.4505031567  13.9249255412382012084.12334497 4759.80053593  0.1612588 0.7000
116 -944.3014739908  -4.8509708340102979969.34735049 7928.13311660  0.1455831 0.7000
117 -957.6080252328 -13.3065512420056168292.50694703 16805.06421307  0.0939156 0.0000
118 -904.1509802493  53.4570449834761844548.98129428 5584.47789624  0.7671749 0.7000
119 -929.9514807701 -25.8005005208647727781.61098983 23703.90771664  0.0969514 0.0000
120 -912.9686927491  16.9827880210013002772.06377484 9290.01096414  0.1285979 0.7000
121 -953.7746158145 -40.8059230653846343131.16680241 17665.50264296  0.0647118 0.0000
122 -962.1781802263  -8.40356441175916519552.89913435 47729.41190862  0.0709296 0.0000
123 -838.7407543294 123.4374258968512136405.32982831 5228.07627523  0.2551823 0.7000
124 -857.0402092072 -18.2994548777621744625.73051596 4056.40234515  0.2003371 0.7000

            *****************************************************
            *                   ERROR                      *
            *       SCF NOT CONVERGED AFTER 125 CYCLES       *
            *****************************************************

  Last Energy change       ... -1.8299e+01  Tolerance : 1.0000e-08
  Last MAX-Density change ... 1.9830e+06  Tolerance : 1.0000e-07
   --------------------------------------------------------------------
                                    ERROR
   This wavefunction IS NOT CONVERGED!
   And it is 'too far' from meeting the convergence thresholds.
   Aborting ...
   Please restart calculation (with larger maxiter?)
   --------------------------------------------------------------------

程序建议用larger maxiter，但根本没有收敛的趋势，再增大maxiter恐怕也没有用。论坛上搜索了一遍，可能有两个方案：
1. 加上SlowConv或者VerySlowConv。不过我这个系列有80多个化合物，其他的ORCA计算都没问题，是不是都需要加上SlowConv再重算一遍？
2. 用Gaussian算出波函数用作初猜。但社长的那个帖子看过之后，还是没弄明白怎么实现（社长的那个例子，好像还需要修改ORCA的关键词？）

我对ORCA很不熟悉，平时总用Gaussian，这次为了算双杂化不得不用ORCA。
求教各位老师

作者
Author: sobereva 时间: 2020-10-16 20:55
没特殊必要甭加弥散函数，难收敛是自找的
本身有文章测试过，哪怕计算势垒，def2-TZVP加不加弥散对结果影响甚微。真想要更好的结果，还不如用def2-QZVP，明显比ma-def2-TZVP好收敛，而且还有标配的辅助基组可用

有基本量化常识的前提下，认认真真一个字一个字把下文看完，不可能看不明白
将Gaussian等程序收敛的波函数作为ORCA的初猜波函数的方法
http://sobereva.com/517（http://bbs.keinsci.com/thread-14905-1-1.html）

Gaussian根本不支持PWPB95，上文的做法对当前情况没用

考虑加上
%scf
DirectResetFreq=1
Thresh 1e-8 TCut 1e-10
[2021-Jul-10补充：之前笔误，此处应该为Thresh 1e-12 TCut 1e-14]
end
提升grid和gridx（其它算过的体系也得重算）。上述都不奏效亦可尝试KDIIS

作者
Author: 霜晨月 时间: 2020-10-16 21:10

sobereva 发表于 2020-10-16 20:55
没特殊必要甭加弥散函数，难收敛是自找的
本身有文章测试过，哪怕计算势垒，def2-TZVP加不加弥散对结果影 ...

多谢社长

考虑加上
%scf
DirectResetFreq=1
Thresh 1e-8 TCut 1e-10
end

和

提升grid和gridx

您是说这两种方案，其它算过的体系都得重算吗？

作者
Author: wzkchem5 时间: 2020-10-16 22:28

霜晨月发表于 2020-10-16 21:10
多谢社长

考虑加上

改变directresetfreq无需重算，因为引入的误差总是小于scf收敛限
改变thresh和tcut引入的误差不一定小于scf收敛限，但是一般而言会和scf收敛限相当，因此一般也无需重算
grid和gridx（尤其是gridx）对能量可能有>0.1kcal/mol的影响，应该重算。但是对于当前体系，格点应该不是主要问题，主要问题估计是autoaux，autoaux极容易存在基组线性相关问题。然而sad news是改变辅助基组一定会导致需要重算。。。

作者
Author: 喵星大佬 时间: 2020-10-16 23:47

wzkchem5 发表于 2020-10-16 22:28
改变directresetfreq无需重算，因为引入的误差总是小于scf收敛限
改变thresh和tcut引入的误差不一定小于 ...

感觉可以先用slowconv或者veryslowconv看看吧

作者
Author: wzkchem5 时间: 2020-10-17 09:38

喵星大佬发表于 2020-10-16 23:47
感觉可以先用slowconv或者veryslowconv看看吧

估计没用，你可以看到能量误差是突然跳上来的，这说明是线性相关问题，不是一般的gap太小导致迭代发散的问题
线性相关问题slowconv没用

作者
Author: 喵星大佬 时间: 2020-10-17 09:52

wzkchem5 发表于 2020-10-17 09:38
估计没用，你可以看到能量误差是突然跳上来的，这说明是线性相关问题，不是一般的gap太小导致迭代发散的 ...

那是自动产生辅助基组的问题，这种问题没办法，只能把弥散函数去了用默认的辅助基组或者不用RI了

作者
Author: wzkchem5 时间: 2020-10-17 09:56

喵星大佬发表于 2020-10-17 09:52
那是自动产生辅助基组的问题，这种问题没办法，只能把弥散函数去了用默认的辅助基组或者不用RI了

对
很多人倾向于overinterpret诸如“共轭体系必须加弥散”、“有负电荷必须加弥散”之类的规则，其实未必是这样

作者
Author: 霜晨月 时间: 2020-10-17 11:23

喵星大佬发表于 2020-10-16 23:47
感觉可以先用slowconv或者veryslowconv看看吧

@wzkchem5 @sobereva

跟各位老师报告一下结果：加了SlowConv之后收敛了，但加VerySlowConv却不收敛。

SlowConv的结果如下：
--------------
SCF ITERATIONS
--------------
ITER    Energy       Delta-E       Max-DP    RMS-DP    [F,P]    Damp
            ***  Starting incremental Fock matrix formation  ***
  0 -968.0862874398 0.000000000000 2.07139566  0.00485679  0.1923863 0.8500
  1 -968.2267920706  -0.140504630780 2.01902112  0.00456524  0.1406735 0.8500
                           ***Turning on DIIS***
  2 -968.3299646053  -0.103172534734 0.77439532  0.00210793  0.1051734 0.8500
  3 -968.4030014976  -0.073036892264 1.61584516  0.00362242  0.0796233 0.8500
  4 -968.4582156669  -0.055214169278 1.43491037  0.00296551  0.0640093 0.8500
  5 -968.5016788067  -0.043463139851 1.05742336  0.00275276  0.0532739 0.8500
  6 -968.5374097283  -0.035730921566 2.63348608  0.00691458  0.0449437 0.8500
  7 -968.5674191908  -0.030009462542 1.70758803  0.00337280  0.0382122 0.8500
  8 -968.5929252745  -0.025506083689 2.28299156  0.00377087  0.0321044 0.8500
  9 -968.6146098950  -0.02168462045224.81774406  0.03781345  0.0270442 0.0000
10 -968.7399702569  -0.12536036194611.17811631  0.01683093  0.0034353 0.0000
11 -968.7408786077  -0.000908350726 9.97600018  0.01614876  0.0029821 0.0000
12 -968.7414878551  -0.000609247483 5.35773773  0.01001786  0.0020092 0.0000
13 -968.7418735352  -0.000385680106 2.33652929  0.00468469  0.0012043 0.0000
14 -968.7420340484  -0.000160513127 2.01013565  0.00405191  0.0006710 0.0000
            *** Restarting incremental Fock matrix formation ***
                                 *** Resetting DIIS ***
15 -968.7421024195  -0.000068371165 2.49468960  0.00631223  0.0004073 0.0000
16 -968.7421220815  -0.000019661959 2.42272079  0.00521362  0.0002892 0.0000
17 -968.7421349903  -0.000012908774 4.20047073  0.00724350  0.0002101 0.0000
18 -968.7421479438  -0.000012953583 4.97107774  0.00857428  0.0001339 0.0000
19 -968.7421562810  -0.000008337197 6.74715172  0.01401542  0.0000832 0.0000
20 -968.7421616001  -0.000005319045 5.50993706  0.01130836  0.0000522 0.0000
21 -968.7421643081  -0.000002708047 0.92224366  0.00309664  0.0000335 0.0000
22 -968.7421662582  -0.000001950075 5.97899462  0.01336985  0.0000243 0.0000
23 -968.7421675500  -0.000001291805 2.95303769  0.00630252  0.0000195 0.0000
24 -968.7421683238  -0.000000773765 1.40129499  0.00346785  0.0000162 0.0000
25 -968.7421687836  -0.000000459816 8.54436992  0.01914940  0.0000141 0.0000
26 -968.7421690215  -0.00000023793214.07978824  0.02336073  0.0000123 0.0000
27 -968.7421690559  -0.00000003433239.05777812  0.08228818  0.0000111 0.0000
28 -968.7421691025  -0.00000004664417.44271908  0.03193534  0.0000101 0.0000
29 -968.7421690241 0.000000078440139.79887216  0.26245844  0.0000092 0.0000
30 -968.7421662701 0.000002753924357.79861692  0.67670386  0.0000085 0.0000
31 -968.7421578632 0.00000840690655.95381028  0.11763842  0.0000077 0.0000
32 -968.7421592842  -0.00000142092086.89132187  0.17160096  0.0000109 0.0000
33 -968.7421614491  -0.000002164961197.03395407  0.37162777  0.0000129 0.0000
34 -968.7421565924 0.000004856699267.01843181  0.49046420  0.0000108 0.0000
            *** Restarting incremental Fock matrix formation ***
                                 *** Resetting DIIS ***
35 -968.7421631786  -0.000006586198285.10185759  0.52997655  0.0000114 0.0000
36 -968.7421697234  -0.00000654482545.37567890  0.08768877  0.0000063 0.0000
37 -968.7421704991  -0.00000077565035.00346374  0.07598021  0.0000060 0.0000
38 -968.7421702025 0.000000296599 4.73455714  0.00930752  0.0000056 0.0000
39 -968.7421703095  -0.00000010702016.33500752  0.03181510  0.0000055 0.0000
40 -968.7421700295 0.00000028002517.28109104  0.03458146  0.0000054 0.0000
41 -968.7421703952  -0.00000036575911.10742234  0.01910191  0.0000050 0.0000
42 -968.7421702812 0.00000011401930.91583331  0.04681291  0.0000050 0.0000
43 -968.7421695396 0.00000074159314.33759970  0.02129249  0.0000050 0.0000
44 -968.7421691982 0.000000341438 8.64717561  0.02325712  0.0000044 0.0000
45 -968.7421687385 0.00000045969337.45737794  0.05787644  0.0000047 0.0000
46 -968.7421697011  -0.00000096255618.20745267  0.02900638  0.0000040 0.0000
47 -968.7421699877  -0.00000028663510.43044778  0.01600247  0.0000089 0.0000
48 -968.7421704055  -0.00000041775624.59289932  0.03892185  0.0000049 0.0000
49 -968.7421708434  -0.000000437935 4.74695807  0.00956364  0.0000028 0.0000
50 -968.7421708380 0.000000005405 1.22598166  0.00310696  0.0000033 0.0000
               **** Energy Check signals convergence ****

            *****************************************************
            *                   SUCCESS                      *
            *          SCF CONVERGED AFTER  51 CYCLES       *
            *****************************************************

请教下，其他80多个化合物也都需要加上SlowConv重新算吗？

多谢

作者
Author: 喵星大佬 时间: 2020-10-17 11:46

霜晨月发表于 2020-10-17 11:23
@wzkchem5 @sobereva

跟各位老师报告一下结果：加了SlowConv之后收敛了，但加VerySlowConv却不收敛。 ...

不需要，用slowconv或者veryslowconv不会改变收敛限，用Veryslowconv没收敛可能是圈数不够，只要最后收敛的波函数稳定即可

作者
Author: sobereva 时间: 2020-10-17 14:30
VerySlowConv没收敛只是巧合而已

不同体系间是否用slowconv和VerySlowConv不需要统一

顺带一提，不是绝对需要弥散函数的时候，但凡能用def2-QZVP的时候，都不建议用ma-def2-TZVP，开RI太容易有线性相关问题，乱七八糟事烦人

作者
Author: 霜晨月 时间: 2020-10-19 09:56
多谢社长和喵星大佬

作者
Author: hdhxx123 时间: 2021-7-8 23:18
本帖最后由 hdhxx123 于 2021-7-8 23:32 编辑

sobereva 发表于 2020-10-16 20:55
没特殊必要甭加弥散函数，难收敛是自找的
本身有文章测试过，哪怕计算势垒，def2-TZVP加不加弥散对结果影 ...

sob老师，您这里可能建议是不合理的，Thresh 1e-8 TCut 1e-10这个收敛限低于sloppy的设置，在ORCA5.0的505页有具体的数据，并且这个数据与orca4.2.1里一致。您之前可能是被orca4.2.1手册的461页的示例给误导了，实际上在那一页的示例里TCUT和THRESH它们上下写着default但中间并没有写是default，而从orca4.2.1的print可以看出与orca5是保持一致的。（不要带miniprint）
所以这里合理的建议应当是由于tighscf设置的是Thresh 2.5e-11 TCut 2.5e-12。因此如果要更严的话，此处应当设置小于这两个的数。如verytightscf的Thresh 1e-12 TCut 1e-14或介于二者之间的Thresh 1e-11 TCut 1e-13

作者
Author: hdhxx123 时间: 2021-7-8 23:19
并且Tcut和Thresh数值在miniprint下不输出，因此之前一直都没有发现这一点。。。。

作者
Author: sobereva 时间: 2021-7-9 08:51

hdhxx123 发表于 2021-7-8 23:18
sob老师，您这里可能建议是不合理的，Thresh 1e-8 TCut 1e-10这个收敛限低于sloppy的设置，在ORCA5.0的50 ...

这是我的建议
(, 下载次数 Times of downloads: 35)

我忘了我以前怎么写的

作者
Author: hdhxx123 时间: 2021-7-9 09:11
本帖最后由 hdhxx123 于 2021-7-9 09:13 编辑

sobereva 发表于 2021-7-9 08:51
这是我的建议

老师您可以测试一下orca4.2.1和orca5的默认normalscf下，是Thresh 1e-10 TCut 1e-11。您说的Integral Handling正是我说的误导您的地方，您可以再看看我上面的表述，那里并没有说Thresh 1e-8 TCut 1e-10是默认设置。

作者
Author: sobereva 时间: 2021-7-10 09:53

hdhxx123 发表于 2021-7-9 09:11
老师您可以测试一下orca4.2.1和orca5的默认normalscf下，是Thresh 1e-10 TCut 1e-11。您说的Integral Han ...

是这样

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