Can you please help me with running calculations for the excited state energy of Argon? When I use a standard basis set, it works, but I need a specialized one.
I get error:
OMP_NUM_THREADS variable for number of threads set to 4
Please use “-nt PROC_NUM”, where PROC_NUM is number of processors
Q-Chem/6.3-smp loaded.
/net/software/x86_64/el8/Q-Chem/6.3-smp/bin/qchem: line 129: 47312 Segmentation fault (core dumped) ${QCPROG_S} ${inp} ${scr}
Error in Q-Chem run part 1
My output ends with:
Standard Nuclear Orientation (Bohr)
I Atom X Y Z
1 Ar 0.0000000000 0.0000000000 0.0000000000
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 9 alpha and 9 beta electrons
Requested basis set is non-standard
There are 44 shells and 382 basis functions
Total memory of 32000 MB is distributed as follows:
MEM_STATIC is set to 512 MB
QALLOC/CCMAN JOB total memory use is 31488 MB
Warning: actual memory use might exceed 32000 MB
Total QAlloc Memory Limit 32000 MB
Mega-Array Size 501 MB
MEM_STATIC part 512 MB
And here is my input:
$comment
Q-Chem: Argon excited states calculation using ADC(2)
$end
$molecule
0 1
Ar +0.000000 +0.000000 +0.000000
$end
$rem
JOBTYPE SP
METHOD ADC(2)
BASIS GEN
PURECART 22222
INPUT_BOHR TRUE
EE_SINGLETS 60
EE_TRIPLETS 0
THRESH 14
SCF_CONVERGENCE 8
SCF_ALGORITHM diis
ADC_DAVIDSON_CONV 6
ADC_DAVIDSON_MAXITER 60
ADC_DAVIDSON_THRESH 12
ADC_DAVIDSON_MAXSUBSPACE 50
MEM_TOTAL 32000
MEM_STATIC 512
CC_MEMORY 28000
ADC_PROP_ES TRUE
ADC_PROP_ES2ES FALSE
ADC_DO_DYSON FALSE
ADC_PRINT 1
CC_SYMMETRY TRUE
N_FROZEN_CORE 0
$end
$basis
Ar 0
S 35 1.00
75893170.7850884944 -0.00002982
40777354.2038519979 0.00065787
21909647.4513499998 0.02543669
11772040.1633390002 0.19806108
6325109.9733572500 0.44505766
3398477.7166878199 0.44462697
1825999.9967547299 0.15183902
981108.6804470500 -0.22124941
527149.0934059600 -0.30157803
283236.8851859600 -0.15370300
152183.0050233300 -0.02727066
81767.8354382600 0.03845857
43933.8079257500 0.04942096
23605.6081038600 0.03574181
12683.2787837300 0.02088547
6814.7179262700 0.01101024
3661.5437700700 0.00545847
1967.3452262000 0.00261578
1057.0533857000 0.00122845
567.9541370500 0.00057188
305.1614101600 0.00026442
163.9630388700 0.00012216
88.0972404100 0.00005620
47.3345933400 0.00002594
25.4328480300 0.00001189
13.6650536800 0.00000552
7.3422249700 0.00000249
3.9449729800 0.00000119
2.1196315700 0.00000050
1.1388767400 0.00000028
0.6119177800 0.00000008
0.3287830500 0.00000008
0.0949165900 0.00000004
0.0509986200 -0.00000001
0.0274015300 0.00000001
S 36 1.00
75893170.7850884944 -0.00001829
40777354.2038519979 0.00007910
21909647.4513499998 -0.00015063
11772040.1633390002 0.00056835
6325109.9733572500 0.00033159
3398477.7166878199 0.00315115
1825999.9967547299 0.02850109
981108.6804470500 0.22488793
527149.0934059600 0.47791163
283236.8851859600 0.35976748
152183.0050233300 0.07128785
81767.8354382600 -0.10972132
43933.8079257500 -0.14826094
23605.6081038600 -0.11011182
12683.2787837300 -0.06563021
6814.7179262700 -0.03481361
3661.5437700700 -0.01739091
1967.3452262000 -0.00833145
1057.0533857000 -0.00393097
567.9541370500 -0.00182487
305.1614101600 -0.00084751
163.9630388700 -0.00038986
88.0972404100 -0.00018030
47.3345933400 -0.00008275
25.4328480300 -0.00003817
13.6650536800 -0.00001758
7.3422249700 -0.00000801
3.9449729800 -0.00000379
2.1196315700 -0.00000162
1.1388767400 -0.00000088
0.6119177800 -0.00000027
0.3287830500 -0.00000026
0.1766549300 0.00000001
0.0949165900 -0.00000011
0.0509986200 0.00000004
0.0274015300 -0.00000003
S 36 1.00
75893170.7850884944 -0.00000139
40777354.2038519979 0.00000589
21909647.4513499998 -0.00001439
11772040.1633390002 0.00002172
6325109.9733572500 -0.00005011
3398477.7166878199 0.00002894
1825999.9967547299 -0.00010591
981108.6804470500 0.00013372
527149.0934059600 0.00046680
283236.8851859600 0.00274860
152183.0050233300 0.03404588
81767.8354382600 0.15565033
43933.8079257500 0.27596607
23605.6081038600 0.27116825
12683.2787837300 0.18971191
6814.7179262700 0.11022210
3661.5437700700 0.05768494
1967.3452262000 0.02845814
1057.0533857000 0.01358964
567.9541370500 0.00637792
305.1614101600 0.00296495
163.9630388700 0.00137214
88.0972404100 0.00063272
47.3345933400 0.00029196
25.4328480300 0.00013399
13.6650536800 0.00006211
7.3422249700 0.00002812
3.9449729800 0.00001341
2.1196315700 0.00000568
1.1388767400 0.00000311
0.6119177800 0.00000093
0.3287830500 0.00000093
0.1766549300 -0.00000005
0.0949165900 0.00000040
0.0509986200 -0.00000014
0.0274015300 0.00000012
S 1 1.00
1.1388767400 1.00000000
S 1 1.00
0.6119177800 1.00000000
S 1 1.00
0.3287830500 1.00000000
S 1 1.00
0.1766549300 1.00000000
S 1 1.00
0.0949165900 1.00000000
S 1 1.00
0.0509986200 1.00000000
S 1 1.00
0.0274015300 1.00000000
P 29 1.00
99277.2498540700 -0.00000307
56839.0710039100 0.00010458
32541.9972585400 0.00569214
18631.2261420000 0.05099773
10666.9109703500 0.15785865
6107.1122631600 0.26457033
3496.4968113500 0.30432712
2001.8446403100 0.25554378
1146.1134330000 0.12824336
656.1827900400 -0.01390045
375.6834546600 -0.08551888
215.0895455500 -0.08756230
123.1449296800 -0.06614241
70.5040017900 -0.04123328
40.3655618000 -0.02161031
23.1104410800 -0.01003655
13.2313899000 -0.00434879
7.5753499500 -0.00179767
4.3371049700 -0.00071791
2.4831169100 -0.00027900
1.4216556000 -0.00010750
0.8139385800 -0.00004043
0.4660031600 -0.00001579
0.2668001700 -0.00000549
0.1527507400 -0.00000254
0.0874541800 -0.00000051
0.0500700200 -0.00000059
0.0286665200 0.00000008
0.0164124100 -0.00000014
P 29 1.00
99277.2498540700 -0.00000069
56839.0710039100 0.00000281
32541.9972585400 -0.00000636
18631.2261420000 0.00001185
10666.9109703500 -0.00000085
6107.1122631600 0.00013774
3496.4968113500 0.00052678
2001.8446403100 0.00430690
1146.1134330000 0.03683146
656.1827900400 0.13989900
375.6834546600 0.25618023
215.0895455500 0.27641543
123.1449296800 0.21703573
70.5040017900 0.13857455
40.3655618000 0.07419858
23.1104410800 0.03508222
13.2313899000 0.01535095
7.5753499500 0.00639135
4.3371049700 0.00255726
2.4831169100 0.00099800
1.4216556000 0.00038381
0.8139385800 0.00014509
0.4660031600 0.00005632
0.2668001700 0.00001978
0.1527507400 0.00000905
0.0874541800 0.00000186
0.0500700200 0.00000209
0.0286665200 -0.00000028
0.0164124100 0.00000051
P 1 1.00
0.4660031600 1.00000000
P 1 1.00
0.2668001700 1.00000000
P 1 1.00
0.1527507400 1.00000000
P 1 1.00
0.0874541800 1.00000000
P 1 1.00
0.0500700200 1.00000000
P 1 1.00
0.0286665200 1.00000000
P 1 1.00
0.0164124100 1.00000000
D 1 1.00
6.6817554000 1.00000000
D 1 1.00
2.9922876000 1.00000000
D 1 1.00
1.3400348400 1.00000000
D 1 1.00
0.6001072200 1.00000000
D 1 1.00
0.2687457500 1.00000000
D 1 1.00
0.1203522900 1.00000000
D 1 1.00
0.0538973100 1.00000000
F 1 1.00
2.9779720200 1.00000000
F 1 1.00
1.5317014700 1.00000000
F 1 1.00
0.7878211700 1.00000000
F 1 1.00
0.4052109400 1.00000000
F 1 1.00
0.2084177400 1.00000000
F 1 1.00
0.1071983700 1.00000000
G 1 1.00
1.8563762900 1.00000000
G 1 1.00
0.9914241700 1.00000000
G 1 1.00
0.5294841800 1.00000000
G 1 1.00
0.2827785600 1.00000000
G 1 1.00
0.1510219100 1.00000000
H 1 1.00
1.8478103300 1.00000000
H 1 1.00
0.8836381900 1.00000000
H 1 1.00
0.4225630900 1.00000000
H 1 1.00
0.2020731700 1.00000000
I 1 1.00
1.4930331400 1.00000000
I 1 1.00
0.7465165700 1.00000000
I 1 1.00
0.3732582900 1.00000000
$end