Hello. Recently, I have been trying to execute geometry optimizations for the S0, S1, and T1 state using Q-Chem 6.0.
At the 0th geometry optimization step, when the SCF cycles were proceeded, the calculated energies oscillated, so finally, it wasn’t converged.
Before trying to resolve this issue, I wonder which options can be edited.
I saw that change of SCF algorithm, adding a level shifting, or setting a electronic temperature (smearing) may be helpful for treating this situation.
Without them, are there any possible factors affecting SCF convergence?
Here are my input file and the problematic parts in output file, and any advice are surely meaningful for me, so thank you in advance.
cf. I already tested the default SCF algorithm (DIIS), but it failed, so I tried RCA_DIIS but it still indicated a problem.
$molecule
0 1
C -0.23056 -0.00628 0.19338
C -1.23784 -0.70743 -0.37285
C -1.25478 -2.02365 0.10200
C 0.45059 -0.96012 1.05207
C -0.26412 -2.19992 0.97053
C 1.66369 -0.88508 1.83428
C 2.06604 -1.98967 2.51055
C 1.32076 -3.22409 2.52360
C 0.17975 -3.35478 1.78694
C -2.20857 -0.27381 -1.28802
C -3.18581 -1.18590 -1.71801
C -3.19275 -2.50914 -1.23701
C -2.22212 -2.93969 -0.31798
C 0.02537 1.46323 0.08795
C -1.12786 2.31414 0.59479
C -1.10549 3.60938 -0.21521
C -0.33692 3.21280 -1.41952
C 0.41500 2.07198 -1.20113
C -0.27372 3.91704 -2.61766
C 0.53291 3.42527 -3.64759
C 1.36448 2.30751 -3.42997
C 1.36663 1.65390 -2.16660
C 2.20444 1.85211 -4.45570
C 3.16240 0.86153 -4.20561
C 3.30903 0.34776 -2.89788
C 2.35683 0.68212 -1.90524
C -1.16303 2.50270 2.10834
C 4.00206 0.40779 -5.23740
C 5.07927 -0.44666 -4.95838
C 5.36190 -0.78642 -3.61777
C 4.43669 -0.44766 -2.60434
C 3.27438 -1.92028 3.18265
C 3.78187 -3.02584 3.85395
C 3.05512 -4.23127 3.95963
C 1.81036 -4.31800 3.29243
C 5.89093 -0.94936 -5.99318
C 7.45311 -1.83041 -4.35337
C 7.05124 -1.68692 -5.69871
C 6.57681 -1.43494 -3.32049
C 5.06486 -2.93817 4.34747
C 5.67351 -4.04680 4.90976
C 4.97333 -5.25219 5.13629
C 3.63079 -5.33060 4.66948
C 8.72259 -2.36775 -4.06976
C 9.53407 -2.87922 -5.10129
C 9.02553 -2.94401 -6.41597
C 7.81597 -2.28799 -6.71932
C 10.82888 -3.36061 -4.83398
C 9.72013 -3.69641 -7.38605
C 10.94169 -4.32488 -7.06187
C 11.55279 -4.05615 -5.81903
C 7.02933 -3.97040 5.10866
C 7.73300 -5.10487 5.45438
C 7.09668 -6.30322 5.84525
C 5.67552 -6.36054 5.71646
C 9.07749 -5.07068 5.19701
C 9.78551 -6.24885 5.22545
C 9.29590 -7.42358 5.83206
C 7.91301 -7.43499 6.19418
C 10.87657 -6.29409 4.40223
C 11.44480 -7.51570 4.13958
C 11.25674 -8.63706 4.96531
C 10.15039 -8.58248 5.86950
H 2.23936 0.03722 1.82898
H -0.38049 -4.28561 1.76539
H -2.21844 0.73758 -1.67200
H -3.94221 -0.86762 -2.42439
H -3.95529 -3.19827 -1.57691
H -2.23417 -3.95608 0.05373
H -2.07320 1.80489 0.31543
H -2.13437 3.98226 -0.40604
H -0.49753 4.39535 0.28742
H -0.86153 4.81510 -2.75982
H 0.55437 3.95317 -4.59342
H 2.15426 2.31225 -5.43683
H 2.43620 0.24842 -0.91615
H -0.24031 3.00240 2.46654
H -1.25414 1.51028 2.60190
H -2.04822 3.11217 2.39095
H 3.84092 0.75068 -6.25373
H 4.61347 -0.76904 -1.58392
H 3.86277 -1.00772 3.13123
H 1.25766 -5.25109 3.31843
H 5.62565 -0.75667 -7.02691
H 6.84559 -1.62099 -2.28671
H 5.63483 -2.02633 4.18894
H 3.08454 -6.26260 4.75850
H 9.07147 -2.40697 -3.04405
H 7.45889 -2.26267 -7.74297
H 11.24855 -3.25142 -3.84057
H 9.27767 -3.84430 -8.36510
H 7.55832 -3.06508 4.81908
H 5.15827 -7.29455 5.90197
H 9.50955 -4.18119 4.74205
H 7.45738 -8.36286 6.51844
H 11.10734 -5.43581 3.77382
H 9.84309 -9.48850 6.37704
C 11.99500 -7.67112 2.89720
C 12.42820 -8.91329 2.50355
C 12.70294 -9.92476 3.43414
C 12.06850 -9.79856 4.71123
C 12.45072 -9.19401 1.16192
C 12.94977 -10.39307 0.71134
C 13.72194 -11.19138 1.56524
C 13.51274 -11.01891 2.97378
C 12.70781 -10.77285 -0.59104
C 13.47742 -11.74934 -1.18244
C 14.62152 -12.19544 -0.50572
C 14.65449 -12.06837 0.92412
C 15.71926 -12.57811 -1.32777
C 15.55724 -12.46248 -2.74908
C 13.21547 -12.08359 -2.50312
C 14.26808 -12.46805 -3.30970
C 12.83980 -4.55818 -5.54446
C 11.52419 -5.28260 -7.91570
C 12.70657 -5.94975 -7.52553
C 13.42955 -5.50496 -6.39902
C 14.65642 -6.11088 -6.04976
C 15.01521 -7.33750 -6.63402
C 13.09610 -7.14458 -8.15335
C 14.15579 -7.89712 -7.60246
C 16.08596 -8.08893 -6.08599
C 16.04687 -9.48989 -6.21071
C 15.01726 -10.05468 -6.99347
C 14.21111 -9.27301 -7.84374
C 16.81776 -10.28783 -5.31478
C 16.21574 -11.47851 -4.85590
C 14.55935 -11.33195 -6.68765
C 15.00628 -11.86633 -5.46951
C 16.60848 -12.02207 -3.59003
C 14.02874 -12.45674 -4.68508
H 11.91252 -6.86655 2.17027
H 12.06060 -10.64883 5.38146
H 12.02460 -8.48589 0.45705
H 13.91907 -11.73702 3.67469
H 11.98175 -10.22964 -1.18808
H 15.43779 -12.52984 1.51202
H 16.69455 -12.66290 -0.86522
H 12.27743 -11.78938 -2.96467
H 13.32716 -4.31035 -4.60885
H 10.99154 -5.59169 -8.80865
H 15.21780 -5.74639 -5.19792
H 12.45268 -7.57216 -8.91530
H 16.74123 -7.64600 -5.34603
H 13.42567 -9.72620 -8.44073
H 17.60458 -9.84536 -4.71635
H 13.62227 -11.65757 -7.13060
H 17.54565 -11.74997 -3.12053
H 13.01229 -12.49210 -5.06769
$end
$rem
JOBTYPE = OPTIMIZATION
EXCHANGE = CAM-B3LYP
BASIS = 6-31G**
GEOM_OPT_MAX_CYCLES = 1500
GEOM_OPT_DMAX = 300
GEOM_OPT_TOL_DISPLACEMENT = 1200
GEOM_OPT_TOL_ENERGY = 100
GEOM_OPT_TOL_GRADIENT = 300
SCF_CONVERGENCE = 8
SCF_MAX_CYCLES = 999
SCF_ALGORITHM = RCA_DIIS
DFT_D = D3_BJ
MEM_TOTAL = 48000
MEM_STATIC = 6000
THRESH = 14
$end
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -3760.8587390770 1.95E-02
2 -3724.7707511166 1.13E-03
3 -3724.9844776649 5.02E-04 Done RCA. Switching to DIIS
4 -3724.7692555165 9.39E-04
5 -3725.2092364505 4.82E-04
6 -3725.3347576467 2.35E-04
7 -3725.3609983820 1.59E-04
8 -3725.3798595956 7.31E-05
9 -3725.3861901980 4.02E-05
10 -3725.3909905749 3.46E-05
11 -3725.3950685357 2.99E-05
12 -3725.3983866874 2.54E-05
13 -3725.4030237856 2.03E-05
14 -3725.4059160820 1.48E-05
15 -3725.4066837571 9.95E-06
16 -3725.4071780589 7.60E-06
17 -3725.4075881675 8.61E-06
18 -3725.4076386770 8.20E-06
19 -3725.4077323224 9.12E-06
20 -3725.4073923162 9.63E-06
21 -3725.4063830699 8.54E-06
22 -3725.4062511469 8.96E-06
23 -3725.4060875750 9.49E-06
24 -3725.4060555864 8.80E-06
25 -3725.4057481830 1.02E-05
26 -3725.4064817298 8.42E-06
27 -3725.4073276588 1.40E-05
28 -3725.4069168300 1.35E-05
29 -3725.4066047571 1.33E-05
30 -3725.4062237633 1.43E-05
31 -3725.4059567946 1.55E-05
32 -3725.4058530246 1.58E-05
33 -3725.4059194997 1.60E-05
34 -3725.4062066535 1.58E-05
35 -3725.4073641563 2.34E-05
36 -3725.4070821574 1.91E-05
37 -3725.4069866190 1.47E-05
38 -3725.4067127709 9.05E-06
39 -3725.4064438257 7.88E-06
40 -3725.4065337798 8.34E-06
41 -3725.4063350518 7.24E-06
42 -3725.4069046155 6.14E-06
43 -3725.4072258153 1.01E-05
44 -3725.4079718671 1.68E-05
45 -3725.4072360606 8.12E-06
46 -3725.4074692614 1.27E-05
47 -3725.4066377514 8.47E-06
48 -3725.4062282952 1.01E-05
49 -3725.4058734940 1.07E-05
50 -3725.4060449985 1.04E-05
51 -3725.4072773450 1.35E-05
52 -3725.4074874020 1.47E-05
53 -3725.4069999440 1.21E-05
54 -3725.4073041051 1.25E-05
55 -3725.4073585874 1.15E-05
56 -3725.4075781751 1.49E-05
57 -3725.4078474117 2.39E-05
58 -3725.4075575137 2.02E-05
59 -3725.4072060804 1.86E-05
60 -3725.4065220384 1.50E-05
61 -3725.4077565985 2.23E-05
62 -3725.4069925088 1.59E-05
63 -3725.4069898639 1.68E-05
64 -3725.4054931341 1.65E-05
65 -3725.4053686638 1.82E-05
66 -3725.4062913675 1.59E-05
67 -3725.4063429723 1.97E-05
68 -3725.4068175860 2.11E-05
69 -3725.4064881730 2.20E-05
70 -3725.4066114809 2.22E-05
71 -3725.4065661211 2.33E-05
72 -3725.4062934770 2.34E-05
73 -3725.4066441454 1.88E-05
74 -3725.4072531028 1.86E-05
75 -3725.4073340927 1.81E-05
76 -3725.4073872054 1.87E-05
77 -3725.4073823422 2.03E-05
78 -3725.4070434113 2.16E-05
79 -3725.4062438050 2.10E-05
80 -3725.4061731234 1.22E-05
81 -3725.4061129662 7.48E-06
82 -3725.4062724934 6.20E-06
83 -3725.4061695110 7.32E-06
84 -3725.4063118600 1.99E-05
85 -3725.4064710432 9.14E-06
86 -3725.4065765976 9.44E-06
87 -3725.4068184183 8.43E-06
88 -3725.4068982848 8.33E-06
89 -3725.4069040085 8.34E-06
90 -3725.4070781266 7.80E-06
91 -3725.4072183857 8.61E-06
92 -3725.4073462009 8.23E-06
93 -3725.4059649599 5.85E-06
94 -3725.4039706777 1.24E-05
95 -3725.4051309387 9.52E-06
96 -3725.4053661610 9.07E-06
97 -3725.4053887527 9.51E-06
98 -3725.4053888248 9.50E-06
99 -3725.4053317826 9.88E-06
100 -3725.4052882979 1.02E-05
101 -3725.4052932432 1.01E-05
102 -3725.4052386721 1.04E-05
103 -3725.4054160401 2.91E-05
104 -3725.4057178423 1.31E-05
105 -3725.4059151598 1.40E-05
106 -3725.4061921864 1.11E-05
107 -3725.4064714218 9.59E-06
108 -3725.4073165841 5.60E-06
109 -3725.4078049596 5.89E-06
110 -3725.4072361390 4.90E-06
111 -3725.4057453234 1.21E-05
112 -3725.4051057117 1.42E-05
113 -3725.4054199609 1.32E-05
114 -3725.4056636275 1.17E-05
115 -3725.4059688964 1.09E-05
116 -3725.4060591717 1.05E-05
117 -3725.4057996385 1.19E-05
118 -3725.4055315233 1.34E-05
119 -3725.4054716948 1.33E-05
120 -3725.4064081892 1.40E-05
121 -3725.4063620559 3.25E-05
122 -3725.4067913014 9.16E-06
123 -3725.4068864641 9.39E-06
124 -3725.4069833700 8.95E-06
125 -3725.4069014302 8.92E-06
126 -3725.4064203117 7.30E-06
127 -3725.4060384384 6.63E-06
128 -3725.4075789698 1.06E-05
129 -3725.4088677529 4.11E-05
130 -3725.4091458978 4.46E-05
131 -3725.4091661926 3.00E-05
132 -3725.4080111169 2.54E-05
133 -3725.4072670939 2.54E-05
134 -3725.4072577820 2.54E-05
135 -3725.4071949833 2.82E-05
136 -3725.4071505781 2.66E-05
137 -3725.4071110323 2.37E-05
138 -3725.4067790415 2.62E-05
139 -3725.4065250900 2.79E-05
140 -3725.4066700819 2.55E-05
141 -3725.4057920144 2.31E-05
142 -3725.4049780957 1.95E-05
143 -3725.4046608789 5.17E-05
144 -3725.4056971793 1.50E-05
145 -3725.4058357384 1.50E-05
146 -3725.4061602598 1.18E-05
147 -3725.4063778914 1.05E-05
148 -3725.4069326095 8.37E-06
149 -3725.4075043764 5.65E-06
150 -3725.4069410744 6.00E-06
151 -3725.4058704550 6.67E-06
152 -3725.4051811076 8.89E-06
153 -3725.4066167011 8.97E-06
154 -3725.4068659860 1.34E-05
155 -3725.4068305694 1.35E-05
156 -3725.4069512183 1.28E-05
157 -3725.4070132909 1.25E-05
158 -3725.4069867239 1.16E-05
159 -3725.4064624699 1.27E-05
160 -3725.4064847548 1.25E-05
161 -3725.4063605324 1.26E-05
162 -3725.4063903171 1.23E-05
163 -3725.4065721283 1.21E-05
164 -3725.4066651827 1.15E-05
165 -3725.4083134878 2.63E-05
166 -3725.4086055266 4.22E-05
167 -3725.4096631687 8.36E-06
168 -3725.4099485792 7.81E-06
169 -3725.4092721258 7.15E-06
170 -3725.4071278576 1.94E-05
171 -3725.4068955081 1.99E-05
172 -3725.4073416351 1.96E-05
173 -3725.4079998976 2.36E-05
174 -3725.4069968285 2.11E-05
175 -3725.4059994256 2.78E-05
176 -3725.4063700724 2.31E-05
177 -3725.4064162984 2.04E-05
178 -3725.4062604550 2.05E-05
179 -3725.4063150234 2.04E-05
180 -3725.4064614916 2.04E-05
181 -3725.4064916845 1.89E-05
182 -3725.4063384793 2.05E-05
183 -3725.4063655354 2.06E-05
184 -3725.4066428241 1.93E-05
185 -3725.4073421032 1.60E-05
186 -3725.4069901753 1.52E-05
187 -3725.4068700697 1.55E-05
188 -3725.4076230649 1.09E-05
189 -3725.4080430675 1.26E-05
190 -3725.4070047790 9.98E-06
191 -3725.4065828509 1.49E-05
192 -3725.4061094240 1.59E-05
193 -3725.4060656106 1.75E-05
194 -3725.4064466086 1.92E-05
195 -3725.4068992049 2.05E-05
196 -3725.4071367803 2.27E-05
197 -3725.4074065751 2.44E-05
198 -3725.4073302956 2.19E-05
199 -3725.4067534152 2.12E-05
200 -3725.4067194653 2.22E-05
201 -3725.4073309423 2.55E-05
202 -3725.4070634619 2.40E-05
203 -3725.4088316127 3.96E-05
204 -3725.4085143648 5.18E-05
205 -3725.4080289547 3.10E-05
206 -3725.4072419018 4.09E-05
207 -3725.4067404873 2.24E-05
208 -3725.4071230250 4.02E-05
209 -3725.4070022627 1.63E-05
210 -3725.4070772322 7.73E-06
211 -3725.4069432041 6.94E-06
212 -3725.4068445169 6.60E-06
213 -3725.4067549663 5.44E-06
214 -3725.4066720324 5.79E-06
215 -3725.4067178479 5.64E-06
216 -3725.4068864532 5.52E-06
217 -3725.4069047020 7.18E-06
218 -3725.4069876049 8.39E-06
219 -3725.4070453150 1.71E-05
220 -3725.4073091153 1.01E-05
221 -3725.4070300002 1.07E-05
222 -3725.4062672515 9.03E-06
223 -3725.4060040434 8.48E-06
224 -3725.4057848553 8.21E-06
225 -3725.4073065381 6.16E-06
226 -3725.4067761579 7.25E-06
227 -3725.4081151239 4.70E-05
228 -3725.4086322094 6.04E-05
229 -3725.4091120447 7.53E-05
230 -3725.4094767315 6.17E-05
231 -3725.4095013216 6.69E-05
232 -3725.4093735180 6.94E-05
233 -3725.4095467105 5.81E-05
234 -3725.4094538767 6.63E-05
235 -3725.4094580536 6.90E-05
236 -3725.4090455452 2.01E-05
237 -3725.4073476468 1.22E-05
238 -3725.4066567166 1.21E-05
239 -3725.4066834479 6.04E-06
240 -3725.4058336375 9.13E-06
241 -3725.4058034644 8.93E-06
242 -3725.4068665234 7.51E-06
243 -3725.4075815747 1.21E-05
244 -3725.4074411175 1.23E-05
245 -3725.4073726805 1.09E-05
246 -3725.4075499589 1.13E-05
247 -3725.4076307700 1.14E-05
248 -3725.4075872646 1.08E-05
249 -3725.4076041684 1.06E-05
250 -3725.4076188463 1.03E-05
251 -3725.4084526440 3.70E-05
252 -3725.4086802041 4.32E-05
253 -3725.4077821637 7.40E-06
254 -3725.4076881900 8.18E-06
255 -3725.4071102890 6.11E-06
256 -3725.4069281251 5.57E-06
257 -3725.4058514394 7.93E-06
258 -3725.4064663492 6.61E-06
259 -3725.4074464422 1.14E-05
260 -3725.4071895084 1.07E-05
261 -3725.4085229738 3.13E-05
262 -3725.4085861564 3.05E-05
263 -3725.4085886992 3.35E-05
264 -3725.4084854779 2.77E-05
265 -3725.4082528299 2.07E-05
266 -3725.4081801223 2.16E-05
267 -3725.4080732790 2.23E-05
268 -3725.4084029320 2.68E-05
269 -3725.4085737708 3.44E-05
270 -3725.4082918499 3.08E-05
271 -3725.4076307690 2.30E-05
272 -3725.4071242187 2.17E-05
273 -3725.4056075797 8.51E-06
274 -3725.4063516413 1.34E-05
275 -3725.4060468841 1.62E-05
276 -3725.4075012589 1.98E-05
277 -3725.4077985814 3.97E-05
278 -3725.4079914293 6.23E-05
279 -3725.4080172841 2.31E-05
280 -3725.4090560230 1.77E-05
281 -3725.4091739996 2.15E-05
282 -3725.4097666800 3.61E-05
283 -3725.4099987086 3.02E-05
284 -3725.4072002879 2.19E-05
285 -3725.4057796741 2.87E-05
286 -3725.4053234497 3.97E-05
287 -3725.4061500852 2.32E-05
288 -3725.4058400923 3.75E-05
289 -3725.4076238837 4.70E-05
290 -3725.4074155735 4.49E-05
291 -3725.4067942402 3.01E-05
292 -3725.4059562137 3.64E-05
293 -3725.4062943715 2.53E-05
294 -3725.4060867081 2.51E-05
295 -3725.4057249134 2.52E-05
296 -3725.4058846800 2.50E-05
297 -3725.4061956197 1.86E-05
298 -3725.4072537036 1.48E-05
299 -3725.4075303893 1.52E-05
300 -3725.4064533639 1.69E-05
301 -3725.4060907850 2.01E-05
302 -3725.4064518483 2.22E-05
303 -3725.4061816495 2.43E-05
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.
.
.
990 -3725.4080741057 1.49E-05
991 -3725.4080733428 1.09E-05
992 -3725.4078998654 8.22E-06
993 -3725.4074168445 1.03E-05
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996 -3725.4075631950 8.01E-06
997 -3725.4077429180 8.70E-06
998 -3725.4077689662 8.51E-06
999 -3725.4074125517 7.40E-06 Convergence failure
Q-Chem fatal error occurred in module scfman/scfman.C, line 5600:
SCF failed to converge
Please submit a crash report at q-chem.com/reporter