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标题: ORCA计算单点能CCSD（T）不收敛求助 [打印本页]

作者
Author: nearby 时间: 2025-6-16 10:42
标题: ORCA计算单点能CCSD（T）不收敛求助
在用高斯完成路径计算之后，利用ORCA进行精确单点能计算时输入文件如下：
! DLPNO-CCSD(T) def2-TZVPP def2/J def2-TZVPP/C RIJCOSX tightSCF noautostart miniprint nopop
! SlowConv
! VerySlowConv
! KDIIS
%scf MaxIter 300 end
%maxcore  2000
%pal nprocs 4 end
* xyz 1 3
Re    0.02496200 -0.09295500 -0.00650000
O    -2.04608700 0.26112800 0.02039600
H    -2.54953100 0.44414900 0.82473000
H    -2.54818900 0.59470400 -0.73559700
C    1.96622100 0.36619000 0.03549700
H    2.60648200 0.60108700 -0.81959900
H    0.96808900 1.33680600 -0.11376400
H    1.72666300 -0.83499900 -0.02204400
H    2.49573100 0.54371500 0.97765200
*
其输出文件出现下面这段报错：

Iter    E(tot)          E(Corr)       Delta-E       Residual    Time
  0 -194.293214321    -0.818175047    0.001453666    0.017106555 8.13
                        *** Turning on DIIS ***
  1 -194.320655531    -0.845616257    -0.027441210    0.011228835 8.19
  2 -194.352233584    -0.877194311    -0.031578054    0.007375669 8.17
  3 -194.363588856    -0.888549582    -0.011355271    0.005423664 8.17
  4 -194.367779103    -0.892739830    -0.004190248    0.003476457 8.15
  5 -194.369430144    -0.894390870    -0.001651040    0.002448398 8.16
  6 -194.370165300    -0.895126027    -0.000735157    0.001879476 8.17
  7 -194.370520509    -0.895481236    -0.000355209    0.001257343 8.16
  8 -194.370682684    -0.895643411    -0.000162175    0.001153580 8.17
  9 -194.370778363    -0.895739090    -0.000095679    0.001035244 8.13
10 -194.370822124    -0.895782851    -0.000043761    0.001117334 8.14
11 -194.370860552    -0.895821278    -0.000038427    0.000960220 8.13
12 -194.370885128    -0.895845855    -0.000024576    0.001032366 8.20
13 -194.370908520    -0.895869246    -0.000023391    0.000889110 8.18
14 -194.370924342    -0.895885069    -0.000015822    0.000926446 8.16
15 -194.370939984    -0.895900711    -0.000015642    0.000810995 8.20
16 -194.370951021    -0.895911748    -0.000011037    0.000823199 8.14
17 -194.370962847    -0.895923574    -0.000011826    0.000746751 8.16
18 -194.370972944    -0.895933671    -0.000010097    0.000736736 8.23
19 -194.370985891    -0.895946618    -0.000012947    0.000682369 8.14
20 -194.370999717    -0.895960444    -0.000013827    0.000644826 8.16
21 -194.371018758    -0.895979485    -0.000019041    0.000591437 8.20
22 -194.371040540    -0.896001266    -0.000021781    0.000511334 8.17
23 -194.371066078    -0.896026804    -0.000025538    0.000459210 8.12
24 -194.371091023    -0.896051750    -0.000024946    0.000369028 8.15
25 -194.371112956    -0.896073682    -0.000021932    0.000323034 8.15
26 -194.371130863    -0.896091590    -0.000017908    0.000278226 8.15
27 -194.371143443    -0.896104170    -0.000012579    0.000226011 8.17
28 -194.371154328    -0.896115055    -0.000010885    0.000194992 8.15
29 -194.371161632    -0.896122359    -0.000007304    0.000158612 8.15
30 -194.371168643    -0.896129370    -0.000007011    0.000127866 8.13
31 -194.371172661    -0.896133388    -0.000004018    0.000119791 8.14
32 -194.371176585    -0.896137312    -0.000003925    0.000113706 8.15
33 -194.371178976    -0.896139703    -0.000002390    0.000100105 8.17
34 -194.371181157    -0.896141884    -0.000002181    0.000104768 8.17
35 -194.371182636    -0.896143363    -0.000001479    0.000089349 8.12
36 -194.371183612    -0.896144338    -0.000000976    0.000095892 8.18
37 -194.371184507    -0.896145234    -0.000000896    0.000084039 8.22
38 -194.371185184    -0.896145911    -0.000000677    0.000087734 8.16
39 -194.371186110    -0.896146836    -0.000000926    0.000079669 8.17
40 -194.371187050    -0.896147777    -0.000000941    0.000079726 8.14
41 -194.371188407    -0.896149133    -0.000001356    0.000073244 8.13
42 -194.371189834    -0.896150561    -0.000001427    0.000069625 8.16
43 -194.371191623    -0.896152350    -0.000001789    0.000064371 8.14
44 -194.371193324    -0.896154050    -0.000001701    0.000057322 8.17
45 -194.371195208    -0.896155935    -0.000001885    0.000053947 8.17
46 -194.371196904    -0.896157630    -0.000001695    0.000044389 8.13
47 -194.371198500    -0.896159226    -0.000001596    0.000043285 8.19
48 -194.371199827    -0.896160554    -0.000001327    0.000036579 8.17
49 -194.371200946    -0.896161673    -0.000001119    0.000034177 8.16
            --- The CCSD iterations have NOT converged ---

Singles norm <S|S>**1/2                   ...    0.122775058 ( 0.049750305, 0.073024754) (from unconverged calculation)
T1 diagnostic                            ...    0.022415556                               (from unconverged calculation)

----------------------------
STATISTICS FOR PAIR-ENERGIES
----------------------------
Minimum, maximum and average ratios of UMP and CCSD pair-energies ... 0.79, 1.63, 1.11

------------------------- --------------------
FINAL SINGLE POINT ENERGY    -193.478491162199 (Wavefunction not fully converged!)
------------------------- --------------------

   ------------------------------------------------------------------------------
                                    ERROR
   This wavefunction IS NOT FULLY CONVERGED!
   You can't use it for properties or numerical calculations !
   Aborting the run ...
   Please restart calculation (with larger maxiter/different convergence flags)
   ------------------------------------------------------------------------------
尝试了！slowconv、微调结构重算依旧无法解决，遂到网站向各位大佬求助，希望能得到一二指点！

作者
Author: wzkchem5 时间: 2025-6-16 12:06
slowconv只对SCF收敛有效，对CCSD收敛无效。
可以在%mdci里增加level shift，比如设lshift 0.2；或者在%mdci里调maxdiis，往大调（例如调到15）或往小调（例如调到5）都有可能奏效

作者
Author: commanderwilson 时间: 2025-6-16 13:45
本帖最后由 commanderwilson 于 2025-6-16 13:47 编辑

我试着跑了一下，是可以收敛的，虽然delta(E)没有完全收敛，但是residual完全收敛了，这个时候的能量依然是可以用的：
(, 下载次数 Times of downloads: 6) (, 下载次数 Times of downloads: 1)
另外，做DLPNO计算的时候一定要制定使用哪一种精度的轨道局域化，loose，normal和tight的精度区别还是比较大的，要是用了loose可能还不如用耗时更小而且精度不一定更差的双杂化泛函，

作者
Author: nearby 时间: 2025-6-16 13:56

commanderwilson 发表于 2025-6-16 13:45
我试着跑了一下，是可以收敛的，虽然delta(E)没有完全收敛，但是residual完全收敛了，这个时候的能量依然是 ...

太感谢您了！我再去学习一下

作者
Author: nearby 时间: 2025-6-16 13:56

wzkchem5 发表于 2025-6-16 12:06
slowconv只对SCF收敛有效，对CCSD收敛无效。
可以在%mdci里增加level shift，比如设lshift 0.2；或者在%md ...

谢谢！

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