Aarzoo
October 21, 2026, 7:46am
#1
Hi everyone,
I am trying to perform an MRSF-TDDFT calculation using Q-Chem 6.4. I optimized the geometry using ωB97X-V/aug-cc-pVTZ (triplet state) and then performed MRSF-TDDFT calculations for both singlet and triplet states at the optimized geometry.
The singlet-state calculation completed successfully, but the triplet-state calculation did not converge, even after setting MAX_CIS_CYCLES 600.
I have attached the input and output files for the triplet-state calculation.
Could anyone suggest which additional keywords or changes to the input settings might help resolve this convergence issue?
Any suggestions or insights would be greatly appreciated.
Thank you!
input:
$molecule
0 3
C 1.4653593 0.7897008 0.0339171
C 2.9378186 0.3927376 -0.0391290
N 3.8357300 1.2485534 0.7254606
H 0.8503762 0.1070538 -0.5589672
H 1.1033999 0.7623716 1.0658302
H 1.3143750 1.8023296 -0.3515393
H 3.0722736 -0.6297143 0.3243880
H 3.2829205 0.4027901 -1.0765322
H 3.8426807 2.2080993 0.4076749
H 3.6767579 1.2128121 1.7229954
O 5.8400046 0.4483486 0.2981949
$end
$rem
JOBTYPE sp
method WB97X-V
BASIS aug-cc-pVTZ
scf_algorithm diis_gdm
thresh 14
UNRESTRICTED false
MR_SPIN_FLIP 1
MRSF_DUMP false
print_orbitals true
cis_singlets false
cis_triplets true
CIS_N_ROOTS 2
state_analysis true
max_scf_cycles 600
max_cis_cycles 600
MEM_TOTAL 750000
INTEGRAL_SYMMETRY FALSE
POINT_GROUP_SYMMETRY FALSE
$end
output:
579 1 1 0.000846 0.000467
580 1 1 0.000845 0.000466
581 1 1 0.000845 0.000466
582 1 1 0.000847 0.000468
583 1 1 0.000849 0.000469
584 1 1 0.000850 0.000469
585 1 1 0.000850 0.000469
586 1 1 0.000850 0.000470
587 1 1 0.000851 0.000470
588 1 1 0.000851 0.000470
589 1 1 0.000851 0.000470
590 1 1 0.000851 0.000471
591 1 1 0.000851 0.000471
592 1 1 0.000852 0.000471
593 1 1 0.000852 0.000471
594 1 1 0.000852 0.000471
595 1 1 0.000852 0.000471
596 1 1 0.000852 0.000471
597 1 1 0.000853 0.000471
598 1 1 0.000853 0.000471
599 1 1 0.000853 0.000472
600 1 1 0.000854 0.000472
601 1 1 0.000854 0.000472
Maximum number of CIS/TDDFT iterations has been reached
This limit can be increased using CIS_MAX_CYCLES
Q-Chem fatal error occurred in module /home/data/root/qchem6.4/setman/iter.F, line 123:
CIS/TDDFT calculation failed to converge
This input converges nicely with the latest version of Q-Chem, v.7. I think the defaults for restricted open-shell jobs may have been changed. Do you see the following immediately prior to the beginning of the SCF cycles?
ROSCF diagonal coefficients according to McWeeny and Diercksen:
DD AA BB VV
Fa 0.333 0.333 0.000 0.667
Fb 0.667 0.333 0.000 0.333
See [McWeeny and Diercksen, JCP 49, 4852 (1968)]
(DOI:10.1063/1.1669970) for details.
If not, you may need to play around with different versions of RO. In our experiences, the DODS version exhibits best convergence behavior. See the Supporting Info for this paper,https://doi.org/10.1021/acs.jctc.5c01578 https://doi.org/10.26434/chemrxiv.15008165/v1
Aarzoo
October 21, 2026, 10:27am
#3
Yes, I see the following immediately prior to the beginning of the SCF cycles:
ROSCF diagonal coefficients according to McWeeny and Diercksen:
DD AA BB VV
Fa 0.333 0.333 0.000 0.667
Fb 0.667 0.333 0.000 0.333
See [McWeeny and Diercksen, JCP 49, 4852 (1968)]
(DOI:10.1063/1.1669970) for details.
Orthonormalizing orbitals
using 16 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A restricted open-shell SCF calculation will be
performed using DIIS, GDM
SCF converges when RMS gradient is below 1.0e-08
User-specified cutoff of 10e-14
used for neglect of 2-electron integrals.
A cutoff of 10e-14
used for neglect of overlap integrals.
Incremental Fock algorithm is on at the start.
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -205.9575420982 3.55e-02
2 -188.2360726628 5.70e-02
3 -207.7258838196 2.06e-02
4 -209.2827675268 1.13e-02
5 -209.9769815929 7.24e-03 Done DIIS. Switching to GDM
---------------------------------------
Cycle Energy RMS Gradient
---------------------------------------
1 -209.9769815929 4.93e-01 Descent step
2 -210.1599365188 1.85e-01 Descent step
3 -210.2203041363 5.69e-02 Normal BFGS step
4 -210.2403527301 5.32e-02 Normal BFGS step
5 -210.2487350269 1.28e-02 Normal BFGS step
6 -210.2498684020 1.18e-02 Normal BFGS step
7 -210.2500301455 7.46e-03 Normal BFGS step
8 -210.2500554834 2.73e-03 Normal BFGS step
9 -210.2500620689 5.13e-04 Normal BFGS step
10 -210.2500632112 4.09e-04 Normal BFGS step
11 -210.2500635595 2.92e-04 Normal BFGS step
12 -210.2500638253 1.44e-04 Normal BFGS step
13 -210.2500639075 1.04e-04 Normal BFGS step
14 -210.2500639418 5.40e-05 Normal BFGS step
15 -210.2500639536 2.94e-05 Normal BFGS step
16 -210.2500639566 2.17e-05 Normal BFGS step
17 -210.2500639580 2.02e-05 Normal BFGS step
18 -210.2500639602 2.12e-05 Normal BFGS step
19 -210.2500639659 3.12e-05 Normal BFGS step
20 -210.2500639818 5.77e-05 Normal BFGS step
21 -210.2500640207 9.62e-05 Normal BFGS step
22 -210.2500641103 1.38e-04 Normal BFGS step
23 -210.2500642652 1.55e-04 Normal BFGS step
24 -210.2500644155 1.05e-04 Normal BFGS step
25 -210.2500644914 1.05e-04 Normal BFGS step
26 -210.2500644999 5.27e-05 Normal BFGS step
27 -210.2500645026 1.07e-05 Normal BFGS step
28 -210.2500645027 5.56e-06 Normal BFGS step
29 -210.2500645028 1.14e-06 Normal BFGS step
30 -210.2500645028 9.04e-07 Normal BFGS step
31 -210.2500645028 9.38e-08 Normal BFGS step
32 -210.2500645028 6.98e-08 Normal BFGS step
33 -210.2500645028 2.14e-08 Normal BFGS step
34 -210.2500645028 1.50e-08 Normal BFGS step
35 -210.2500645028 2.60e-09 Convergence criterion met
The disked orbital energies are calculated using alpha and beta Focks
---------------------------------------
SCF time: CPU 14026.48s wall 1536.00s
<S^2> = 2.000000000
SCF energy = -210.25006450
Total energy = -210.25006450
Integrated density by DFT XC:
Number of electrons = 34
Numerical integral = 33.998218183725
Relative error = 0.0052406361 %
CIS/TDDFT Memory Preview
--------------------------
O*V dim = 11844
Mem per subspace vector = 0.1 Mb
Max subspace size fits in available memory
Mixed-Reference Spin-Flip TDDFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 2 0.001899 0.001044
2 0 2 0.001096 0.000642
3 0 2 0.001760 0.001360
4 0 2 0.000445 0.000353
5 0 2 0.000180 0.000162
6 0 2 0.000145 0.000141
7 1 1 0.000140 0.000139
8 1 1 0.001918 0.001917
9 1 1 0.000661 0.000661
10 1 1 0.000223 0.000223
11 1 1 0.000336 0.000335
12 1 1 0.000340 0.000340
13 1 1 0.000309 0.000308
14 1 1 0.000300 0.000300
15 1 1 0.000337 0.000337
16 1 1 0.000322 0.000321
17 1 1 0.000307 0.000307
18 1 1 0.000305 0.000305
19 1 1 0.000305 0.000304
20 1 1 0.000306 0.000305
21 1 1 0.000305 0.000305
22 1 1 0.000305 0.000305
23 1 1 0.000305 0.000305
24 1 1 0.000305 0.000305
25 1 1 0.000305 0.000305
26 1 1 0.000306 0.000305
27 1 1 0.000306 0.000306
28 1 1 0.000307 0.000306
29 1 1 0.000306 0.000306
30 1 1 0.000307 0.000306
31 1 1 0.000307 0.000306
32 1 1 0.000307 0.000306
33 1 1 0.000307 0.000306
34 1 1 0.000307 0.000306
35 1 1 0.000307 0.000306
36 1 1 0.000307 0.000307
37 1 1 0.000307 0.000307
38 1 1 0.000307 0.000307
39 1 1 0.000307 0.000307
40 1 1 0.000307 0.000307
41 1 1 0.000308 0.000307
42 1 1 0.000308 0.000307
43 1 1 0.000308 0.000308
44 1 1 0.000308 0.000308
45 1 1 0.000308 0.000308
46 1 1 0.000308 0.000308
47 1 1 0.000308 0.000308
48 1 1 0.000309 0.000309
49 1 1 0.000309 0.000309
50 1 1 0.000309 0.000308
51 1 1 0.000309 0.000308
52 1 1 0.000310 0.000310
53 1 1 0.000310 0.000310
54 1 1 0.000311 0.000310
55 1 1 0.000310 0.000310
56 1 1 0.000310 0.000310
57 1 1 0.000311 0.000310
58 1 1 0.000310 0.000310
59 1 1 0.000310 0.000310
60 1 1 0.000311 0.000310
61 1 1 0.000311 0.000310
62 1 1 0.000311 0.000311
63 1 1 0.000311 0.000311
64 1 1 0.000311 0.000311
65 1 1 0.000311 0.000311
66 1 1 0.000311 0.000311
67 1 1 0.000799 0.000799
68 1 1 0.000150 0.000150
69 1 1 0.000082 0.000081
70 1 1 0.000113 0.000113
71 1 1 0.000094 0.000094
72 1 1 0.000111 0.000110
73 1 1 0.000137 0.000137
74 1 1 0.000124 0.000124
75 1 1 0.000124 0.000124
76 1 1 0.000131 0.000131
77 1 1 0.000127 0.000127
78 1 1 0.000132 0.000132
79 1 1 0.000130 0.000130
80 1 1 0.000132 0.000131
81 1 1 0.000136 0.000136
82 1 1 0.000147 0.000146
83 1 1 0.000145 0.000144
84 1 1 0.000143 0.000143
85 1 1 0.000145 0.000145
86 1 1 0.000146 0.000146
87 1 1 0.000149 0.000149
88 1 1 0.000148 0.000148
89 1 1 0.000152 0.000152
90 0 2 0.001717 0.001565
91 0 2 0.000235 0.000152
92 0 2 0.000180 0.000152
93 0 2 0.000181 0.000154
94 0 2 0.000203 0.000172
95 0 2 0.000203 0.000168
96 0 2 0.000211 0.000167
97 0 2 0.000209 0.000167
98 0 2 0.000210 0.000167
99 0 2 0.000213 0.000169
100 0 2 0.000222 0.000175
101 0 2 0.000224 0.000178
102 0 2 0.000226 0.000179
103 0 2 0.000235 0.000188
104 0 2 0.000238 0.000189
105 0 2 0.000238 0.000188
106 0 2 0.000242 0.000190
107 0 2 0.000257 0.000194
108 0 2 0.000276 0.000204
109 0 2 0.000277 0.000205
110 0 2 0.000283 0.000209
111 0 2 0.000352 0.000216
112 0 2 0.000309 0.000219
113 0 2 0.000304 0.000220
114 0 2 0.000319 0.000220
115 0 2 0.000316 0.000220
116 0 2 0.000332 0.000230
117 0 2 0.000348 0.000240
118 0 2 0.000355 0.000246
119 0 2 0.000359 0.000252
120 0 2 0.000370 0.000245
121 0 2 0.000378 0.000253
122 0 2 0.000383 0.000259
123 0 2 0.000395 0.000266
124 0 2 0.000390 0.000260
125 0 2 0.000399 0.000262
126 0 2 0.000399 0.000262
127 0 2 0.000402 0.000265
128 0 2 0.000405 0.000263
129 0 2 0.000410 0.000268
130 0 2 0.000409 0.000267
131 0 2 0.000415 0.000267
132 0 2 0.000425 0.000267
133 0 2 0.000432 0.000271
134 0 2 0.000431 0.000270
135 0 2 0.000436 0.000270
136 0 2 0.000438 0.000275
137 0 2 0.000446 0.000277
138 0 2 0.000453 0.000278
139 0 2 0.000449 0.000278
140 0 2 0.000452 0.000280
141 0 2 0.000468 0.000293
142 0 2 0.000476 0.000302
143 0 2 0.000476 0.000300
144 0 2 0.000474 0.000299
145 0 2 0.000476 0.000298
146 0 2 0.000476 0.000298
147 0 2 0.000481 0.000302
148 0 2 0.000488 0.000310
149 0 2 0.000493 0.000310
150 0 2 0.000492 0.000309
151 0 2 0.000495 0.000310
152 0 2 0.000495 0.000310
153 0 2 0.000498 0.000311
154 0 2 0.000499 0.000310
155 0 2 0.000498 0.000311
156 0 2 0.000513 0.000311
157 0 2 0.000514 0.000314
158 0 2 0.000513 0.000314
159 0 2 0.000517 0.000318
160 0 2 0.000525 0.000321
161 0 2 0.000524 0.000321
162 0 2 0.000530 0.000324
163 0 2 0.000533 0.000322
164 0 2 0.000533 0.000324
165 0 2 0.000537 0.000325
166 0 2 0.000537 0.000325
167 0 2 0.000542 0.000329
168 0 2 0.000544 0.000328
169 0 2 0.000546 0.000329
170 0 2 0.000549 0.000330
171 0 2 0.000553 0.000330
172 0 2 0.000554 0.000331
173 0 2 0.000557 0.000335
174 0 2 0.000557 0.000334
175 0 2 0.000558 0.000335
176 0 2 0.000560 0.000336
177 1 1 0.000561 0.000336
178 1 1 0.000561 0.000336
179 1 1 0.000561 0.000336
180 1 1 0.000562 0.000336
181 1 1 0.000566 0.000336
182 1 1 0.000565 0.000337
183 1 1 0.000564 0.000336
184 1 1 0.000565 0.000337
185 1 1 0.000565 0.000337
186 1 1 0.000565 0.000337
187 1 1 0.000565 0.000337
188 1 1 0.000567 0.000338
189 1 1 0.000567 0.000338
190 1 1 0.000567 0.000338
191 1 1 0.000567 0.000338
192 1 1 0.000568 0.000338
193 1 1 0.000568 0.000338
194 1 1 0.000568 0.000338
195 1 1 0.000568 0.000338
196 1 1 0.000569 0.000338
197 1 1 0.000569 0.000338
198 1 1 0.000569 0.000338
199 1 1 0.000569 0.000338
200 1 1 0.000569 0.000339
201 1 1 0.000570 0.000339
202 1 1 0.000572 0.000339
203 1 1 0.000573 0.000339
204 1 1 0.000572 0.000339
205 0 2 0.000574 0.000339
206 0 2 0.000576 0.000341
207 0 2 0.000577 0.000341
208 0 2 0.000582 0.000341
209 0 2 0.000580 0.000341
210 0 2 0.000583 0.000341
211 0 2 0.000585 0.000344
212 0 2 0.000584 0.000342
213 0 2 0.000585 0.000343
214 0 2 0.000586 0.000343
215 0 2 0.000588 0.000345
216 0 2 0.000591 0.000348
217 0 2 0.000589 0.000346
218 0 2 0.000593 0.000350
219 0 2 0.000595 0.000350
220 0 2 0.000595 0.000351
221 0 2 0.000598 0.000351
222 0 2 0.000599 0.000352
223 0 2 0.000603 0.000357
224 0 2 0.000604 0.000356
225 0 2 0.000606 0.000356
226 0 2 0.000606 0.000356
227 0 2 0.000611 0.000358
228 0 2 0.000615 0.000359
229 0 2 0.000612 0.000359
230 0 2 0.000614 0.000358
231 0 2 0.000614 0.000359
232 0 2 0.000616 0.000360
233 0 2 0.000618 0.000360
234 0 2 0.000616 0.000360
235 0 2 0.000618 0.000360
236 0 2 0.000619 0.000360
237 0 2 0.000620 0.000361
238 0 2 0.000626 0.000367
239 0 2 0.000625 0.000365
240 0 2 0.000626 0.000366
241 0 2 0.000628 0.000367
242 0 2 0.000629 0.000366
243 0 2 0.000629 0.000367
244 0 2 0.000630 0.000368
245 0 2 0.000632 0.000369
246 0 2 0.000632 0.000369
247 0 2 0.000631 0.000369
248 0 2 0.000632 0.000369
249 0 2 0.000640 0.000371
250 0 2 0.000638 0.000370
251 0 2 0.000640 0.000370
252 0 2 0.000642 0.000371
253 0 2 0.000642 0.000370
254 0 2 0.000642 0.000371
255 0 2 0.000644 0.000371
256 0 2 0.000645 0.000372
257 1 1 0.000646 0.000373
258 1 1 0.000646 0.000373
259 1 1 0.000649 0.000373
260 1 1 0.000648 0.000373
261 1 1 0.000649 0.000374
262 1 1 0.000648 0.000374
263 1 1 0.000649 0.000374
264 1 1 0.000649 0.000374
265 1 1 0.000649 0.000375
266 1 1 0.000650 0.000375
267 1 1 0.000651 0.000375
268 1 1 0.000651 0.000376
269 1 1 0.000653 0.000376
270 1 1 0.000653 0.000376
271 1 1 0.000653 0.000376
272 1 1 0.000653 0.000376
273 1 1 0.000653 0.000376
274 1 1 0.000653 0.000376
275 1 1 0.000654 0.000376
276 1 1 0.000655 0.000376
277 1 1 0.000655 0.000376
278 1 1 0.000655 0.000376
279 1 1 0.000655 0.000376
280 1 1 0.000655 0.000376
281 1 1 0.000655 0.000376
282 1 1 0.000656 0.000376
283 1 1 0.000656 0.000377
284 1 1 0.000658 0.000379
285 1 1 0.000658 0.000378
286 1 1 0.000658 0.000378
287 1 1 0.000659 0.000378
288 1 1 0.000661 0.000380
289 1 1 0.000660 0.000379
290 1 1 0.000663 0.000380
291 1 1 0.000662 0.000380
292 1 1 0.000663 0.000380
293 1 1 0.000663 0.000380
294 1 1 0.000663 0.000380
295 1 1 0.000664 0.000382
296 1 1 0.000665 0.000382
297 1 1 0.000665 0.000382
298 1 1 0.000666 0.000382
299 1 1 0.000665 0.000382
300 1 1 0.000665 0.000382
301 1 1 0.000665 0.000383
302 1 1 0.000666 0.000383
303 1 1 0.000666 0.000383
304 1 1 0.000668 0.000383
305 1 1 0.000668 0.000384
306 1 1 0.000667 0.000383
307 1 1 0.000667 0.000383
308 1 1 0.000668 0.000384
309 1 1 0.000670 0.000384
310 1 1 0.000671 0.000384
311 1 1 0.000672 0.000384
312 1 1 0.000671 0.000384
313 1 1 0.000672 0.000385
314 1 1 0.000673 0.000385
315 1 1 0.000673 0.000385
316 1 1 0.000674 0.000385
317 1 1 0.000675 0.000385
318 1 1 0.000675 0.000385
319 1 1 0.000677 0.000386
320 1 1 0.000677 0.000386
321 1 1 0.000678 0.000387
322 1 1 0.000678 0.000386
323 1 1 0.000678 0.000386
324 1 1 0.000678 0.000386
325 1 1 0.000679 0.000387
326 1 1 0.000679 0.000387
327 1 1 0.000681 0.000389
328 1 1 0.000680 0.000388
329 1 1 0.000682 0.000389
330 1 1 0.000683 0.000390
331 1 1 0.000683 0.000390
332 1 1 0.000684 0.000391
333 1 1 0.000685 0.000391
334 1 1 0.000684 0.000391
335 1 1 0.000685 0.000392
336 1 1 0.000686 0.000393
337 1 1 0.000688 0.000392
338 1 1 0.000689 0.000392
339 1 1 0.000689 0.000392
340 1 1 0.000689 0.000392
341 1 1 0.000688 0.000392
342 1 1 0.000689 0.000392
343 1 1 0.000689 0.000392
344 1 1 0.000689 0.000393
345 1 1 0.000689 0.000393
346 1 1 0.000689 0.000393
347 1 1 0.000689 0.000393
348 1 1 0.000690 0.000393
349 1 1 0.000690 0.000393
350 1 1 0.000690 0.000393
351 1 1 0.000690 0.000393
352 1 1 0.000691 0.000393
353 1 1 0.000693 0.000393
354 0 2 0.000693 0.000393
355 0 2 0.000699 0.000394
356 0 2 0.000699 0.000395
357 0 2 0.000700 0.000395
358 0 2 0.000701 0.000395
359 0 2 0.000701 0.000395
360 0 2 0.000706 0.000396
361 0 2 0.000707 0.000398
362 0 2 0.000707 0.000397
363 0 2 0.000708 0.000397
364 0 2 0.000709 0.000397
365 0 2 0.000708 0.000397
366 0 2 0.000709 0.000397
367 0 2 0.000710 0.000398
368 0 2 0.000711 0.000399
369 0 2 0.000714 0.000400
370 0 2 0.000715 0.000401
371 0 2 0.000716 0.000401
372 0 2 0.000718 0.000404
373 0 2 0.000718 0.000404
374 0 2 0.000718 0.000404
375 0 2 0.000719 0.000404
376 0 2 0.000721 0.000404
377 0 2 0.000721 0.000404
378 0 2 0.000722 0.000405
379 0 2 0.000724 0.000405
380 0 2 0.000725 0.000405
381 0 2 0.000726 0.000405
382 0 2 0.000727 0.000405
383 0 2 0.000729 0.000408
384 0 2 0.000730 0.000409
385 0 2 0.000730 0.000408
386 0 2 0.000731 0.000408
387 0 2 0.000733 0.000410
388 0 2 0.000737 0.000409
389 0 2 0.000737 0.000409
390 0 2 0.000737 0.000409
391 0 2 0.000739 0.000410
392 0 2 0.000741 0.000410
393 0 2 0.000742 0.000411
394 0 2 0.000746 0.000411
395 0 2 0.000750 0.000412
396 0 2 0.000751 0.000415
397 0 2 0.000751 0.000414
398 0 2 0.000751 0.000414
399 0 2 0.000751 0.000414
400 0 2 0.000751 0.000415
401 0 2 0.000753 0.000416
402 0 2 0.000753 0.000415
403 0 2 0.000753 0.000416
404 0 2 0.000755 0.000417
405 0 2 0.000756 0.000418
406 0 2 0.000756 0.000418
407 0 2 0.000757 0.000418
408 0 2 0.000760 0.000421
409 0 2 0.000762 0.000423
410 0 2 0.000761 0.000422
411 0 2 0.000762 0.000422
412 0 2 0.000762 0.000423
413 0 2 0.000762 0.000423
414 0 2 0.000763 0.000423
415 0 2 0.000765 0.000425
416 0 2 0.000767 0.000426
417 0 2 0.000768 0.000427
418 0 2 0.000768 0.000427
419 0 2 0.000768 0.000427
420 0 2 0.000769 0.000427
421 0 2 0.000769 0.000428
422 0 2 0.000771 0.000428
423 0 2 0.000772 0.000428
424 0 2 0.000774 0.000428
425 0 2 0.000775 0.000430
426 1 1 0.000774 0.000429
427 1 1 0.000774 0.000429
428 1 1 0.000775 0.000430
429 1 1 0.000776 0.000430
430 1 1 0.000777 0.000430
431 1 1 0.000779 0.000430
432 1 1 0.000780 0.000430
433 1 1 0.000779 0.000430
434 1 1 0.000779 0.000430
435 1 1 0.000779 0.000430
436 1 1 0.000780 0.000430
437 1 1 0.000780 0.000430
438 1 1 0.000780 0.000430
439 1 1 0.000780 0.000430
440 1 1 0.000780 0.000430
So this is a TDDFT convergence problem, not a ground-state problem. Try increase the number of states requested. That increases the number of subspace vectors for the Davidson iterations, which can sometimes help.