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大家好，
请各位大佬帮忙看一下，怎么调节参数可以让我的体系收敛。
我的输入文件如下：
!RHF AUTOCI-CCSD(T) 6-31G(d) TightSCF ENGRAD
%scf
MaxIter 500
end
%autoci
MaxIter 300
MaxDIIS 5
stol 1e-05
end
%pal
nprocs 16
end
* xyzfile -1 1 snapshot.xyz
我的体系：
10
Frame 485, max_dev=0.991921
P -0.187414 0.100606 -0.463978
O 1.265013 -0.740018 -0.032652
O -0.130899 1.623476 -0.240787
O -1.382958 -0.761115 -0.881999
H -0.369471 4.091032 -0.927070
O -0.243283 4.984851 -0.582904
H -1.721702 -3.442896 0.133960
O -2.141484 -3.036862 -0.665694
H 1.678866 0.100265 0.172314
H -1.724816 -2.087314 -0.671565
我的SCF已经收敛：
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -716.6019373600823883 0.00e+00 6.24e-03 1.05e-01 4.74e-01 0.700 0.2
Warning: op=0 Small HOMO/LUMO gap ( -0.017) - skipping pre-diagonalization
Will do a full diagonalization
2 -716.8289841908774633 -2.27e-01 4.31e-03 7.07e-02 2.84e-01 0.700 0.2
***Turning on AO-DIIS***
3 -716.9457991604263043 -1.17e-01 1.71e-03 3.30e-02 1.55e-01 0.700 0.1
4 -717.0161281282114487 -7.03e-02 1.06e-03 2.07e-02 1.03e-01 0.700 0.2
5 -717.0629365390736893 -4.68e-02 7.71e-04 1.46e-02 7.35e-02 0.700 0.2
6 -717.0952672229531117 -3.23e-02 1.95e-03 3.66e-02 5.35e-02 0.000 0.2
7 -717.1702250370245793 -7.50e-02 2.54e-04 4.66e-03 5.80e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
8 -717.1703735837641034 -1.49e-04 1.79e-04 3.03e-03 2.41e-03 0.2
*** Restarting incremental Fock matrix formation ***
9 -717.1704196104775519 -4.60e-05 1.59e-04 4.52e-03 6.21e-04 0.1
10 -717.1704344468531644 -1.48e-05 2.64e-04 8.04e-03 3.02e-04 0.1
11 -717.1704424647747373 -8.02e-06 3.15e-05 4.26e-04 1.54e-04 0.1
12 -717.1704434473391530 -9.83e-07 2.38e-05 4.79e-04 1.06e-04 0.1
13 -717.1704437134110321 -2.66e-07 2.50e-05 7.16e-04 4.53e-05 0.1
14 -717.1704438101438654 -9.67e-08 6.46e-06 1.64e-04 1.43e-05 0.1
15 -717.1704438195487228 -9.40e-09 1.65e-06 2.13e-05 5.84e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
但是我的ccsd却无法收敛：
----------------------------- RHF CCSD Iterations ------------------------------
Number of amplitudes to optimize: 916081
It. E(ECORR) Delta-E MaxResidual Time
1 -1.058133994 -1.24345e-14 2.90600e-02 35.33
*** Turning on DIIS ***
2 -1.032301781 2.58322e-02 7.73183e-03 35.03
3 -1.058618889 -2.63171e-02 8.19032e-03 36.71
4 -1.065066607 -6.44772e-03 1.57666e-02 34.42
5 -1.066599909 -1.53330e-03 7.31240e-03 41.87
6 -1.067631980 -1.03207e-03 3.90438e-03 37.89
7 -1.067929649 -2.97670e-04 4.19280e-03 37.37
8 -1.067921515 8.13429e-06 4.25660e-03 37.54
9 -1.067917455 4.05975e-06 4.24573e-03 36.35
10 -1.067915071 2.38445e-06 4.23962e-03 36.32
11 -1.067913557 1.51392e-06 4.23585e-03 35.97
12 -1.067912543 1.01375e-06 4.23338e-03 34.94
13 -1.067911836 7.07420e-07 4.23168e-03 36.45
14 -1.067923132 -1.12959e-05 4.23513e-03 35.87
15 -1.067943808 -2.06766e-05 4.27691e-03 35.41
16 -1.068045440 -1.01632e-04 4.27932e-03 37.14
17 -1.067839397 2.06043e-04 4.31726e-03 37.30
18 -1.067975701 -1.36304e-04 4.57372e-03 36.85
19 -1.068098902 -1.23201e-04 4.72852e-03 37.11
20 -1.067940550 1.58352e-04 4.34776e-03 38.43
21 -1.067671948 2.68602e-04 3.49423e-03 37.05
22 -1.067225810 4.46138e-04 3.83933e-03 36.28
23 -1.067007238 2.18572e-04 1.67935e-03 35.72
24 -1.066999645 7.59272e-06 1.36235e-03 37.41
25 -1.067023786 -2.41411e-05 9.13602e-04 37.71
26 -1.067071551 -4.77645e-05 9.19831e-04 37.13
27 -1.067084062 -1.25115e-05 9.24115e-04 38.59
28 -1.067095725 -1.16635e-05 9.29549e-04 38.04
29 -1.067102178 -6.45262e-06 9.33960e-04 36.81
30 -1.067105339 -3.16122e-06 9.36999e-04 34.73
31 -1.067107110 -1.77036e-06 9.39222e-04 34.76
32 -1.067108775 -1.66530e-06 9.40741e-04 35.40
33 -1.067109540 -7.64941e-07 9.41751e-04 34.99
34 -1.067110359 -8.19041e-07 9.42377e-04 35.41
35 -1.067109611 7.47656e-07 9.42415e-04 34.85
36 -1.067112019 -2.40748e-06 9.46866e-04 34.98
37 -1.067109195 2.82352e-06 9.47668e-04 35.53
38 -1.067110882 -1.68718e-06 9.48144e-04 35.15
39 -1.067111321 -4.38932e-07 9.48438e-04 34.41
40 -1.067113604 -2.28303e-06 9.50594e-04 36.70
41 -1.067115347 -1.74220e-06 9.52990e-04 34.83
42 -1.067116158 -8.11183e-07 9.54026e-04 35.07
43 -1.067117065 -9.06796e-07 9.55415e-04 34.72
44 -1.067117433 -3.68752e-07 9.56049e-04 34.22
45 -1.067118094 -6.60477e-07 9.57096e-04 35.99
46 -1.067118471 -3.77169e-07 9.57851e-04 35.26
47 -1.067119281 -8.09816e-07 9.59356e-04 41.01
48 -1.067119472 -1.91684e-07 9.59728e-04 37.72
49 -1.067120647 -1.17474e-06 9.61590e-04 35.34
50 -1.067121091 -4.43570e-07 9.61872e-04 35.10
51 -1.067122356 -1.26524e-06 9.63435e-04 34.90
52 -1.067123018 -6.61934e-07 9.64111e-04 34.81
53 -1.067124056 -1.03757e-06 9.65521e-04 34.47
54 -1.067124434 -3.78255e-07 9.66064e-04 34.41
55 -1.067125443 -1.00936e-06 9.67584e-04 34.74
56 -1.067125707 -2.63840e-07 9.68019e-04 34.68
57 -1.067126890 -1.18338e-06 9.69824e-04 36.13
58 -1.067127066 -1.76107e-07 9.70128e-04 34.73
59 -1.067128461 -1.39468e-06 9.72191e-04 35.09
60 -1.067128418 4.28397e-08 9.72148e-04 34.68
61 -1.067130098 -1.67976e-06 9.74550e-04 34.83
62 -1.067129991 1.07424e-07 9.74418e-04 35.68
63 -1.067131712 -1.72142e-06 9.76872e-04 34.79
64 -1.067131488 2.24145e-07 9.76650e-04 35.27
65 -1.067133088 -1.60002e-06 9.78872e-04 34.64
66 -1.067132930 1.58114e-07 9.78699e-04 34.95
67 -1.067134457 -1.52729e-06 9.80768e-04 36.02
68 -1.067134139 3.18142e-07 9.80307e-04 35.03
69 -1.067135736 -1.59706e-06 9.82467e-04 40.42
70 -1.067135536 2.00371e-07 9.82110e-04 34.71
71 -1.067137215 -1.67914e-06 9.84408e-04 38.88
72 -1.067136816 3.98538e-07 9.83731e-04 36.53
73 -1.067138650 -1.83381e-06 9.86297e-04 36.06
74 -1.067138309 3.41038e-07 9.85708e-04 35.34
75 -1.067140105 -1.79546e-06 9.88295e-04 36.10
76 -1.067139714 3.90456e-07 9.87694e-04 35.86
77 -1.067141468 -1.75414e-06 9.90283e-04 35.91
78 -1.067141249 2.18825e-07 9.90007e-04 35.48
79 -1.067142973 -1.72380e-06 9.92540e-04 34.78
80 -1.067142665 3.08408e-07 9.92190e-04 35.69
81 -1.067144471 -1.80581e-06 9.94778e-04 33.85
82 -1.067144227 2.44071e-07 9.94540e-04 34.23
83 -1.067145974 -1.74749e-06 9.96968e-04 34.32
84 -1.067145540 4.33777e-07 9.96451e-04 37.05
85 -1.067147293 -1.75268e-06 9.98818e-04 35.48
86 -1.067146895 3.97506e-07 9.98286e-04 43.82
87 -1.067148601 -1.70514e-06 1.00055e-03 36.17
88 -1.067148125 4.75437e-07 9.99817e-04 35.78
89 -1.067149905 -1.77990e-06 1.00220e-03 41.46
90 -1.067149548 3.56543e-07 1.00155e-03 36.51
91 -1.067151342 -1.79321e-06 1.00403e-03 41.20
92 -1.067150933 4.08366e-07 1.00330e-03 37.70
93 -1.067152768 -1.83450e-06 1.00593e-03 36.34
94 -1.067152478 2.89616e-07 1.00543e-03 35.37
95 -1.067154249 -1.77112e-06 1.00805e-03 47.95
96 -1.067153986 2.63601e-07 1.00767e-03 40.04
97 -1.067155780 -1.79445e-06 1.01036e-03 40.56
98 -1.067155568 2.11719e-07 1.01015e-03 39.15
99 -1.067157322 -1.75388e-06 1.01273e-03 38.07
100 -1.067157062 2.60736e-07 1.01251e-03 37.98
101 -1.067158807 -1.74514e-06 1.01498e-03 36.65
102 -1.067158469 3.38130e-07 1.01465e-03 37.17
103 -1.067160160 -1.69178e-06 1.01693e-03 36.04
104 -1.067159817 3.43141e-07 1.01652e-03 38.13
105 -1.067161517 -1.70008e-06 1.01874e-03 40.86
106 -1.067161114 4.02938e-07 1.01812e-03 42.36
107 -1.067162818 -1.70342e-06 1.02035e-03 41.69
108 -1.067162521 2.97015e-07 1.01977e-03 41.58
109 -1.067164243 -1.72196e-06 1.02209e-03 41.94
110 -1.067163892 3.50995e-07 1.02139e-03 44.62
111 -1.067165659 -1.76680e-06 1.02390e-03 42.15
112 -1.067165565 9.30871e-08 1.02363e-03 41.58
113 -1.067167347 -1.78160e-06 1.02629e-03 43.20
114 -1.067167214 1.32713e-07 1.02607e-03 43.82
115 -1.067168976 -1.76191e-06 1.02876e-03 44.18
116 -1.067168969 6.98871e-09 1.02884e-03 42.63
117 -1.067170616 -1.64647e-06 1.03133e-03 40.91
118 -1.067170384 2.31484e-07 1.03117e-03 41.54
119 -1.067172005 -1.62078e-06 1.03352e-03 41.57
120 -1.067171890 1.14713e-07 1.03353e-03 41.57
121 -1.067173506 -1.61541e-06 1.03573e-03 41.26
122 -1.067173176 3.29220e-07 1.03539e-03 40.32
123 -1.067174892 -1.71531e-06 1.03761e-03 39.78
124 -1.067174754 1.37944e-07 1.03737e-03 40.35
125 -1.067176370 -1.61591e-06 1.03943e-03 45.79
126 -1.067176005 3.65254e-07 1.03875e-03 39.61
127 -1.067177612 -1.60762e-06 1.04086e-03 40.86
128 -1.067177529 8.35224e-08 1.04052e-03 38.90
129 -1.067179140 -1.61142e-06 1.04277e-03 41.08
130 -1.067179051 8.92289e-08 1.04246e-03 41.16
131 -1.067180869 -1.81838e-06 1.04516e-03 40.36
132 -1.067181096 -2.26643e-07 1.04546e-03 39.97
133 -1.067182937 -1.84114e-06 1.04829e-03 41.49
134 -1.067182620 3.16613e-07 1.04790e-03 40.95
135 -1.067184319 -1.69844e-06 1.05050e-03 42.60
136 -1.067184649 -3.30681e-07 1.05113e-03 40.54
137 -1.067185933 -1.28339e-06 1.05304e-03 52.02
138 -1.067185676 2.57210e-07 1.05289e-03 39.27
139 -1.067187256 -1.57990e-06 1.05507e-03 44.89
140 -1.067187301 -4.52823e-08 1.05524e-03 52.06
141 -1.067189009 -1.70826e-06 1.05743e-03 44.12
142 -1.067188541 4.67775e-07 1.05680e-03 44.31
143 -1.067190286 -1.74439e-06 1.05900e-03 49.64
144 -1.067190394 -1.08309e-07 1.05899e-03 44.10
145 -1.067191792 -1.39754e-06 1.06076e-03 44.62
146 -1.067191466 3.25357e-07 1.06007e-03 45.10
147 -1.067193092 -1.62613e-06 1.06229e-03 45.49
148 -1.067193307 -2.14268e-07 1.06241e-03 47.12
149 -1.067194990 -1.68383e-06 1.06490e-03 43.82
150 -1.067195117 -1.26353e-07 1.06501e-03 42.34
151 -1.067197196 -2.07896e-06 1.06821e-03 40.44
152 -1.067196952 2.44012e-07 1.06790e-03 39.25
153 -1.067198677 -1.72502e-06 1.07053e-03 40.41
154 -1.067199113 -4.36029e-07 1.07130e-03 39.94
155 -1.067200354 -1.24128e-06 1.07318e-03 37.98
156 -1.067200238 1.16241e-07 1.07323e-03 44.14
157 -1.067201658 -1.42039e-06 1.07520e-03 39.22
158 -1.067201668 -9.84759e-09 1.07534e-03 39.45
159 -1.067203443 -1.77467e-06 1.07761e-03 37.56
160 -1.067203008 4.35004e-07 1.07706e-03 39.33
161 -1.067204771 -1.76297e-06 1.07927e-03 40.23
162 -1.067204961 -1.90736e-07 1.07938e-03 38.22
163 -1.067206387 -1.42591e-06 1.08115e-03 35.75
164 -1.067206110 2.77794e-07 1.08053e-03 36.79
165 -1.067207699 -1.58919e-06 1.08266e-03 37.82
166 -1.067207852 -1.53102e-07 1.08267e-03 37.10
167 -1.067209534 -1.68221e-06 1.08512e-03 38.76
168 -1.067209696 -1.61908e-07 1.08527e-03 37.73
169 -1.067211744 -2.04811e-06 1.08840e-03 37.73
170 -1.067211704 4.00883e-08 1.08837e-03 39.00
171 -1.067213551 -1.84736e-06 1.09118e-03 39.93
172 -1.067213872 -3.20259e-07 1.09177e-03 38.11
173 -1.067215350 -1.47859e-06 1.09397e-03 38.58
174 -1.067215007 3.42822e-07 1.09374e-03 36.60
175 -1.067216465 -1.45783e-06 1.09576e-03 39.13
176 -1.067216745 -2.79436e-07 1.09625e-03 37.12
177 -1.067218177 -1.43249e-06 1.09810e-03 36.42
178 -1.067218131 4.64116e-08 1.09807e-03 37.27
179 -1.067219883 -1.75188e-06 1.10023e-03 36.82
180 -1.067219714 1.69025e-07 1.09987e-03 37.71
181 -1.067221406 -1.69219e-06 1.10198e-03 39.41
182 -1.067221203 2.02585e-07 1.10147e-03 38.21
183 -1.067222818 -1.61475e-06 1.10359e-03 37.81
184 -1.067222821 -3.22505e-09 1.10337e-03 38.15
185 -1.067224621 -1.79962e-06 1.10595e-03 46.84
186 -1.067224606 1.47869e-08 1.10581e-03 37.65
187 -1.067226591 -1.98536e-06 1.10879e-03 37.40
188 -1.067227192 -6.01056e-07 1.10971e-03 37.47
189 -1.067228853 -1.66011e-06 1.11221e-03 37.59
190 -1.067228984 -1.31291e-07 1.11256e-03 36.87
191 -1.067230812 -1.82863e-06 1.11520e-03 38.57
192 -1.067230081 7.31036e-07 1.11448e-03 35.96
193 -1.067231680 -1.59902e-06 1.11669e-03 35.31
194 -1.067232387 -7.07000e-07 1.11772e-03 36.62
195 -1.067233293 -9.05710e-07 1.11893e-03 35.77
196 -1.067233844 -5.50441e-07 1.11965e-03 37.47
197 -1.067235115 -1.27129e-06 1.12119e-03 36.22
198 -1.067235345 -2.29900e-07 1.12137e-03 38.40
199 -1.067236929 -1.58399e-06 1.12329e-03 37.10
200 -1.067236764 1.64686e-07 1.12282e-03 36.33
----------------- Calculation NOT CONVERGED in 200 iterations ------------------
Should reach STol (largest residual) 0.000010000
Last iteration largest residual 0.001122818
------------------------------- RHF CCSD Energy --------------------------------
E(0) ... -717.170443819
E(CORR) ... -1.067236764
E(TOT) ... -718.237680583
Singles Norm <S|S>**1/2 ... 0.163666078
T1 diagnostic ... 0.025877879
------------------------------ Largest amplitudes ------------------------------
916014 IA(11): 29 -> 30 0 -> 0 : -0.111028119
825428 IJAB( 0): 28 -> 62 28 -> 62 : -0.054604844
915289 IA(11): 18 -> 31 0 -> 0 : -0.049074955
915288 IA(11): 18 -> 30 0 -> 0 : -0.046420154
912615 IJAB( 0): 29 -> 63 29 -> 63 : -0.044144378
742798 IJAB( 0): 27 -> 64 27 -> 64 : -0.040172165
518431 IJAB( 0): 24 -> 31 24 -> 31 : -0.036234818
741123 IJAB( 0): 27 -> 39 27 -> 39 : -0.034036884
908258 IJAB( 0): 29 -> 63 28 -> 62 : -0.033930525
518364 IJAB( 0): 24 -> 30 24 -> 30 : -0.033144280
821074 IJAB( 0): 28 -> 62 27 -> 64 : 0.031485051
916015 IA(11): 29 -> 31 0 -> 0 : -0.030681150
518430 IJAB( 0): 24 -> 31 24 -> 30 : -0.028495812
518365 IJAB( 0): 24 -> 30 24 -> 31 : -0.028495812
903904 IJAB( 0): 29 -> 63 27 -> 64 : 0.028043643
191664 IJAB( 0): 18 -> 30 18 -> 30 : -0.027292794
191731 IJAB( 0): 18 -> 31 18 -> 31 : -0.026774831
335412 IJAB( 0): 21 -> 30 21 -> 30 : -0.024253171
915486 IA(11): 21 -> 30 0 -> 0 : -0.023253555
335479 IJAB( 0): 21 -> 31 21 -> 31 : -0.022293341
[file orca_autoci/autoci_autocimaster.cpp, line 1749]:
Convergence could not be reached. Aborting nuclear gradient calculation
ORCA finished by error termination in AUTOCI。
现在的basis sets不太适合用在ccsd上，但是处于某些原因我只能用这个basis sets尝试一下。
谢谢大家！
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发表于 Post on 2025-6-23 02:59:30
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