Antonio
October 21, 2024, 10:10am
#1
Dear QChem community,
I am having problems using the ANO-RCC basis set with MnH molecule taken from https://www.basissetexchange.org/ , since there are no native ANO basis sets available directly in its standard basis set library. I use it in a simple HF calculation:
"
$rem
I obtain that this error before the SCF calculation starts:
ERROR in qints omp thread 1/1: std::bad_alloc
Q-Chem fatal error occurred in module libqints/qchem/aoints_job002.C, line 98:
Failed to evaluate Schwarz integrals.
I have not included the basis set because its lenght. Do you know what is happening here? Thank you very much in advance for your help.
Please provide a complete input file. Use the </> button (preformatted text) so that the GUI doesn’t eat the special characters.
kaushik
October 24, 2024, 2:17am
#3
Update: this calculation ran fine with Q-Chem v6.2.1.
Antonio
October 28, 2024, 8:59am
#4
$molecule
0 7
Mn1
H2 Mn1 1.710
$end
$rem
!**CALCULATION TYPE***
JOBTYPE sp
METHOD HF
BASIS GEN
PURECART 1111
$end
$basis
H 0
S 8 1.00
188.61445 .00096385
28.276596 .00749196
6.4248300 .03759541
1.8150410 .14339498
.59106300 .34863630
.21214900 .43829736
.07989100 .16510661
.02796200 .02102287
S 8 1.00
188.61445 -.0115701
28.276596 -.0837154
6.4248300 -.4451663
1.8150410 -1.146271
.59106300 2.5031871
.21214900 -1.582849
.07989100 .03096569
.02796200 .30862864
S 8 1.00
188.61445 -.0212892
28.276596 -.1095596
6.4248300 -1.481826
1.8150410 3.0272963
.59106300 -3.763086
.21214900 3.6574131
.07989100 -2.501237
.02796200 .89405394
S 8 1.00
188.61445 -.0013119
28.276596 -.0103451
6.4248300 -.0504953
1.8150410 -.2073855
.59106300 -.4350885
.21214900 -.0247297
.07989100 .32252599
.02796200 .70727538
S 8 1.00
188.61445 .00242240
28.276596 .02033817
6.4248300 .08963935
1.8150410 .44229071
.59106300 .57571439
.21214900 -.9802890
.07989100 -.6721538
.02796200 1.1417685
S 8 1.00
188.61445 .01478099
28.276596 .09403187
6.4248300 .53618016
1.8150410 -.6089639
.59106300 -1.114889
.21214900 3.4820812
.07989100 -3.762539
.02796200 1.6766932
P 4 1.00
2.3050000 .11279019
.80675000 .41850753
.28236200 .47000773
.09882700 .18262603
P 4 1.00
2.3050000 -1.442742
.80675000 2.3489914
.28236200 -1.991152
.09882700 .90505601
P 4 1.00
2.3050000 .75995011
.80675000 .16461590
.28236200 -1.371014
.09882700 1.0593155
P 4 1.00
2.3050000 -.2108688
.80675000 -.5943796
.28236200 .08968888
.09882700 .86116340
D 3 1.00
1.8190000 .27051341
.72760000 .55101250
.29104000 .33108664
D 3 1.00
1.8190000 -.7938035
.72760000 -.0914252
.29104000 .86200334
D 3 1.00
1.8190000 1.3082770
.72760000 -2.021059
.29104000 1.2498888
F 1 1.00
0.970109 1.0
****
Mn 0
S 21 1.00
3960805. 0.00014324
593115.5 0.00041829
134976.8 0.00116186
38230.67 0.00304346
12471.54 0.00800971
4501.743 0.02119112
1755.212 0.05470983
727.3039 0.12887629
316.3678 0.25299549
143.0098 0.35547840
66.21805 0.26941300
29.91896 0.06374719
14.30318 -0.00118570
6.839451 0.00187336
3.012374 -0.00086902
1.418808 0.00038175
0.623624 -0.00015079
0.134098 0.00006497
0.065548 -0.00006216
0.029584 0.00002974
0.011834 -0.00000752
S 21 1.00
3960805. -0.00004381
593115.5 -0.00012806
134976.8 -0.00035630
38230.67 -0.00093621
12471.54 -0.00247811
4501.743 -0.00663203
1755.212 -0.01754370
727.3039 -0.04356197
316.3678 -0.09566500
143.0098 -0.16928269
66.21805 -0.18316582
29.91896 0.05921432
14.30318 0.51996745
6.839451 0.49280885
3.012374 0.08645661
1.418808 -0.00207447
0.623624 0.00219345
0.134098 -0.00048011
0.065548 0.00050036
0.029584 -0.00023994
0.011834 0.00005844
S 21 1.00
3960805. 0.00001613
593115.5 0.00004714
134976.8 0.00013116
38230.67 0.00034493
12471.54 0.00091281
4501.743 0.00244949
1755.212 0.00648607
727.3039 0.01624517
316.3678 0.03604400
143.0098 0.06597876
66.21805 0.07449565
29.91896 -0.02601733
14.30318 -0.30714254
6.839451 -0.44795976
3.012374 0.13899145
1.418808 0.72625085
0.623624 0.39131317
0.134098 0.01762124
0.065548 -0.00941087
0.029584 0.00371226
0.011834 -0.00088063
S 21 1.00
3960805. -0.00000363
593115.5 -0.00001060
134976.8 -0.00002949
38230.67 -0.00007755
12471.54 -0.00020533
4501.743 -0.00055076
1755.212 -0.00145990
727.3039 -0.00365676
316.3678 -0.00813367
143.0098 -0.01493158
66.21805 -0.01699282
29.91896 0.00601570
14.30318 0.07352261
6.839451 0.11346966
3.012374 -0.04515186
1.418808 -0.23643961
0.623624 -0.26437460
0.134098 0.38444451
0.065548 0.57171494
0.029584 0.20381787
0.011834 0.00679836
S 21 1.00
3960805. -0.00001378
593115.5 -0.00004025
134976.8 -0.00011225
38230.67 -0.00029353
12471.54 -0.00078540
4501.743 -0.00207140
1755.212 -0.00562743
727.3039 -0.01364325
316.3678 -0.03173589
143.0098 -0.05488467
66.21805 -0.07077541
29.91896 0.04076046
14.30318 0.19008411
6.839451 0.90848636
3.012374 -1.15183838
1.418808 -1.55099432
0.623624 2.50876462
0.134098 -0.60955597
0.065548 -1.06533989
0.029584 1.05963122
0.011834 0.05186600
S 21 1.00
3960805. -0.00003271
593115.5 -0.00010091
134976.8 -0.00024175
38230.67 -0.00085725
12471.54 -0.00121693
4501.743 -0.00766680
1755.212 -0.00422836
727.3039 -0.06416238
316.3678 0.01199723
143.0098 -0.40772872
66.21805 0.42840248
29.91896 -1.36865534
14.30318 6.20063602
6.839451 -10.77520860
3.012374 11.69986962
1.418808 -9.18988549
0.623624 4.60024451
0.134098 -3.91929073
0.065548 5.17042692
0.029584 -3.57368713
0.011834 1.27008344
S 21 1.00
3960805. 0.00000553
593115.5 0.00001619
134976.8 0.00004486
38230.67 0.00011907
12471.54 0.00030996
4501.743 0.00085349
1755.212 0.00218148
727.3039 0.00573111
316.3678 0.01197311
143.0098 0.02402993
66.21805 0.02304028
29.91896 -0.00173018
14.30318 -0.12794852
6.839451 -0.16254525
3.012374 0.01942674
1.418808 0.67405756
0.623624 -0.03132796
0.134098 -1.84730192
0.065548 0.85812369
0.029584 0.69425467
0.011834 0.12948837
S 21 1.00
3960805. -0.00001906
593115.5 -0.00005696
134976.8 -0.00014963
38230.67 -0.00044251
12471.54 -0.00094367
4501.743 -0.00346794
1755.212 -0.00581927
727.3039 -0.02569105
316.3678 -0.02546432
143.0098 -0.13324905
66.21805 0.02178318
29.91896 -0.23433823
14.30318 1.20254033
6.839451 0.31088451
3.012374 -4.75141111
1.418808 6.86189762
0.623624 -4.46378166
0.134098 3.08682161
0.065548 -2.21425183
0.029584 -0.41074010
0.011834 0.98637620
S 21 1.00
3960805. 0.00001320
593115.5 0.00003847
134976.8 0.00010810
38230.67 0.00027789
12471.54 0.00076819
4501.743 0.00192120
1755.212 0.00563092
727.3039 0.01232993
316.3678 0.03288027
143.0098 0.04729172
66.21805 0.08610812
29.91896 -0.09298742
14.30318 -0.05657452
6.839451 -1.58882145
3.012374 3.98623744
1.418808 -3.13087011
0.623624 0.16783911
0.134098 3.22678588
0.065548 -4.57957789
0.029584 1.85890173
0.011834 0.32547020
S 21 1.00
3960805. 0.00001831
593115.5 0.00005719
134976.8 0.00013230
38230.67 0.00049849
12471.54 0.00060875
4501.743 0.00458135
1755.212 0.00138972
727.3039 0.03896837
316.3678 -0.01590221
143.0098 0.24625853
66.21805 -0.29391231
29.91896 0.92371549
14.30318 -3.33624762
6.839451 4.54695718
3.012374 -2.81073590
1.418808 0.14948532
0.623624 1.29487447
0.134098 -3.89831495
0.065548 7.04355624
0.029584 -6.22597555
0.011834 2.66553192
P 15 1.00
7048.271 0.00034208
1669.678 0.00195274
541.8571 0.00961526
206.4295 0.03732743
86.89334 0.11350522
39.06309 0.25323278
18.24725 0.38064251
8.741289 0.30767975
4.119332 0.08694236
1.914804 0.00352079
0.857893 0.00143585
0.354950 -0.00032020
0.141980 0.00020478
0.056792 -0.00009782
0.022717 0.00003001
P 15 1.00
7048.271 -0.00012278
1669.678 -0.00070152
541.8571 -0.00348202
206.4295 -0.01366979
86.89334 -0.04289195
39.06309 -0.09934533
18.24725 -0.15940816
8.741289 -0.11267663
4.119332 0.18021174
1.914804 0.47763348
0.857893 0.40980484
0.354950 0.09915497
0.141980 -0.00194111
0.056792 0.00231723
0.022717 -0.00069866
P 15 1.00
7048.271 -0.00014483
1669.678 -0.00084851
541.8571 -0.00409491
206.4295 -0.01674219
86.89334 -0.05155847
39.06309 -0.12762788
18.24725 -0.18186466
8.741289 -0.15084583
4.119332 0.62315120
1.914804 0.64160038
0.857893 -0.80700344
0.354950 -0.58604368
0.141980 0.31509737
0.056792 0.33347792
0.022717 0.05275867
P 15 1.00
7048.271 0.00004004
1669.678 0.00023078
541.8571 0.00113407
206.4295 0.00451501
86.89334 0.01404811
39.06309 0.03332293
18.24725 0.05211966
8.741289 0.03933070
4.119332 -0.09045800
1.914804 -0.19123449
0.857893 -0.13235205
0.354950 0.13826211
0.141980 0.63150480
0.056792 0.35014802
0.022717 0.01316729
P 15 1.00
7048.271 0.00028768
1669.678 0.00090236
541.8571 0.00928968
206.4295 0.01688105
86.89334 0.13599385
39.06309 0.10923616
18.24725 0.60011923
8.741289 -1.08201691
4.119332 -0.72990755
1.914804 2.97929025
0.857893 -3.42230154
0.354950 2.24381230
0.141980 -0.51912695
0.056792 -0.79869322
0.022717 0.84505157
P 15 1.00
7048.271 0.00012065
1669.678 0.00071411
541.8571 0.00341500
206.4295 0.01425657
86.89334 0.04428402
39.06309 0.11314432
18.24725 0.14327829
8.741289 0.10098897
4.119332 -0.86577290
1.914804 0.12670311
0.857893 1.15600253
0.354950 -0.80149326
0.141980 -0.66666033
0.056792 0.72300683
0.022717 0.34798889
P 15 1.00
7048.271 -0.00017989
1669.678 -0.00097270
541.8571 -0.00523306
206.4295 -0.01943138
86.89334 -0.07099322
39.06309 -0.15552248
18.24725 -0.23432732
8.741289 0.03489691
4.119332 1.50682926
1.914804 -1.73144494
0.857893 -0.00740085
0.354950 1.56959637
0.141980 -1.48818031
0.056792 0.18571575
0.022717 0.64120820
P 15 1.00
7048.271 -0.00043624
1669.678 -0.00074152
541.8571 -0.01512388
206.4295 -0.01235134
86.89334 -0.23855211
39.06309 -0.01646831
18.24725 -1.16530914
8.741289 3.61088478
4.119332 -4.37501455
1.914804 2.92047459
0.857893 -0.74562272
0.354950 -0.96919673
0.141980 1.97319269
0.056792 -2.10586073
0.022717 1.16269046
P 15 1.00
7048.271 0.00026933
1669.678 0.00185680
541.8571 0.00774851
206.4295 0.03996105
86.89334 0.13912804
39.06309 0.31741352
18.24725 0.15564166
8.741289 -2.34375574
4.119332 4.42788814
1.914804 -5.16591810
0.857893 4.74405012
0.354950 -4.04195586
0.141980 3.47019292
0.056792 -2.62245348
0.022717 1.21608874
D 10 1.00
199.8357 -0.04832126
59.72176 -0.22134245
22.74772 -1.34751182
9.565003 2.75567705
4.285499 -3.02208078
1.950975 2.47885690
0.872796 -1.68946694
0.375621 0.96966950
0.148009 -0.46483934
0.059204 0.15859865
D 10 1.00
199.8357 0.00092239
59.72176 0.00757615
22.74772 0.03385150
9.565003 0.10312850
4.285499 0.22019053
1.950975 0.31941259
0.872796 0.33067101
0.375621 0.24648968
0.148009 0.09992385
0.059204 0.01172767
D 10 1.00
199.8357 0.01425103
59.72176 0.06698225
22.74772 0.49752883
9.565003 0.29983855
4.285499 -1.99623485
1.950975 3.14409180
0.872796 -3.15194438
0.375621 2.29521687
0.148009 -1.26435109
0.059204 0.45335629
D 10 1.00
199.8357 -0.00094861
59.72176 -0.00755838
22.74772 -0.03521169
9.565003 -0.10234859
4.285499 -0.26390673
1.950975 -0.30641943
0.872796 0.01529587
0.375621 0.41417852
0.148009 0.42390643
0.059204 0.17567033
D 10 1.00
199.8357 -0.00468596
59.72176 -0.05970004
22.74772 -0.19828250
9.565003 -0.86961622
4.285499 1.45588478
1.950975 -0.37420527
0.872796 -1.21168152
0.375621 1.87439242
0.148009 -1.48313454
0.059204 0.63063838
D 10 1.00
199.8357 0.00341671
59.72176 0.03986856
22.74772 0.14591724
9.565003 0.57557709
4.285499 0.07682173
1.950975 -1.13493838
0.872796 0.63759315
0.375621 0.63218605
0.148009 -1.24231342
0.059204 0.77342359
D 10 1.00
199.8357 0.00110843
59.72176 0.00897515
22.74772 0.04221156
9.565003 0.11652495
4.285499 0.36191874
1.950975 0.16269461
0.872796 -0.53017576
0.375621 -0.29376977
0.148009 0.21134554
0.059204 0.66446046
D 10 1.00
199.8357 -0.00198550
59.72176 -0.01801749
22.74772 -0.07969389
9.565003 -0.23747590
4.285499 -0.48720484
1.950975 0.46758835
0.872796 0.46078365
0.375621 -0.23470699
0.148009 -0.85996159
0.059204 0.99303863
F 6 1.00
9.5413 0.04448989
3.7818 0.28875722
1.4990 0.52254537
.5941 0.32412126
.2355 0.10037348
.0933 0.00915319
F 6 1.00
9.5413 -0.05533728
3.7818 -0.54177725
1.4990 -0.21654793
.5941 0.56865455
.2355 0.37466304
.0933 0.06667785
F 6 1.00
9.5413 0.14289496
3.7818 0.79407919
1.4990 -0.82011594
.5941 -0.16902040
.2355 0.63801815
.0933 0.15047559
F 6 1.00
9.5413 -0.45441570
3.7818 -0.24561145
1.4990 1.09759474
.5941 -1.30494559
.2355 0.61221269
.0933 0.34466725
F 6 1.00
9.5413 1.04982068
3.7818 -1.12685240
1.4990 0.63470897
.5941 0.01785226
.2355 -0.68666461
.0933 0.84111561
F 6 1.00
9.5413 -0.79774831
3.7818 1.16178859
1.4990 -1.29787718
.5941 1.45748986
.2355 -1.51044336
.0933 1.05621350
G 4 1.00
5.3963 0.21484192
2.1210 0.61348483
.8337 0.33327484
.3277 0.11259100
G 4 1.00
5.3963 -0.45148256
2.1210 -0.37072992
.8337 0.59328556
.3277 0.43262370
G 4 1.00
5.3963 0.85332799
2.1210 -0.57806039
.8337 -0.34792462
.3277 0.78090623
G 4 1.00
5.3963 -0.79739455
2.1210 1.28883440
.8337 -1.38746984
.3277 0.89691318
H 2 1.00
2.6512 0.80796333
1.0421 0.30885188
H 2 1.00
2.6512 -0.82986875
1.0421 1.11628733
****
$end
Antonio
October 28, 2024, 9:14am
#5
I am currently working with this version of QChem and it does not work.
Since Kaushik says the job runs with Q-Chem v. 6.2.1, I suspect this is a limitation of the new integrals code that existed in earlier versions of Q-Chem. What version are you running?
A few suggestions:
(2) My attempt to run your input with Q-Chem v. 6.2.1 crashed with a message that the integrals code needs 175157 MB of MEM_TOTAL, so this is clearly a very high memory requirement (due to the high angular momenta and contraction lengths).
(3) Finally, you can try running the job with the old integrals code by setting USE_LIBQINTS = FALSE in $rem.
Update: this job does appear to run with the old integrals code, suggestion (3).
kaushik
October 28, 2024, 8:11pm
#7
To add to Prof. Herbert’s recommendations, it is also unclear by your comment whether you got the same error with v6.2.1 as with v6.0.1 or an error related to the memory requirement. The calculation should run fine with v6.2.1 if you set an adequate MEM_TOTAL, as I had explained earlier in the support email.
Antonio
December 5, 2024, 7:39am
#8
Thank you very much for the help. I have used the version 6.2.1 (instead of 6.0.1) for the SCF calculation with ANO-RCC basis set. I have tried the three different suggestions (1) SCHWARZ_INTS = -1 in $rem (2) increase of MEM_TOTAL (3) USE_LIBQINTS = FALSE. In all the cases, I obtain the following error after the SCF cycle converged:
“SCF energy = -2605.40916475 Total energy = -2605.40916475 Q-Chem fatal error occurred in module 0, line 108: Newton-Raphson did not converge in ShlRad ”
Do you know what error is happening here and how to fix it? Thank you in advance.
A more general comment here: I don’t know if Q-Chem is actually meant to work with generally contracted basis sets, like the ANO basis sets.
You can see that all the contracted basis functions have the same primitives. ANO basis sets are meant to work in a way where the integrals over the primitives are only computed once and then those are used to compute the contracted integrals. This does not seem to be happening here. So, I guess, it would be inefficient and it may also explain the numerical problems.
This job does run to completion without numerical problems in Q-Chem 6.2.2. The new integrals engine is supposed to be able to handle general contractions, and apparently does so here.