mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 19:32:20 +01:00
452bd1142f
* Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
264 lines
4.7 KiB
Plaintext
264 lines
4.7 KiB
Plaintext
H GEN 0 1
|
|
3
|
|
1.00000000000000 1 21.24359508259891
|
|
21.24359508259891 3 21.24359508259891
|
|
-10.85192405303825 2 21.77696655044365
|
|
1
|
|
0.00000000000000 2 1.000000000000000
|
|
|
|
B GEN 2 1
|
|
3
|
|
3.00000 1 31.49298
|
|
94.47895 3 22.56509
|
|
-9.74800 2 8.64669
|
|
1
|
|
20.74800 2 4.06246
|
|
|
|
C GEN 2 1
|
|
3
|
|
4.00000 1 14.43502
|
|
57.74008 3 8.39889
|
|
-25.81955 2 7.38188
|
|
1
|
|
52.13345 2 7.76079
|
|
|
|
N GEN 2 1
|
|
6
|
|
3.25000 1 12.91881
|
|
1.75000 1 9.22825
|
|
41.98612 3 12.96581
|
|
16.14945 3 8.05477
|
|
-26.09522 2 12.54876
|
|
-10.32626 2 7.53360
|
|
2
|
|
34.77692 2 9.41609
|
|
15.20330 2 8.16694
|
|
|
|
O GEN 2 1
|
|
3
|
|
6.000000 1 12.30997
|
|
73.85984 3 14.76962
|
|
-47.87600 2 13.71419
|
|
1
|
|
85.86406 2 13.65512
|
|
|
|
F GEN 2 1
|
|
3
|
|
7.0 1 11.3954401213
|
|
79.7680808491 3 10.49201883
|
|
-49.4990068225 2 10.2868054098
|
|
1
|
|
51.3934743997 2 11.3903478843
|
|
|
|
Na GEN 10 2
|
|
3
|
|
1.000000 1 4.311678
|
|
4.311678 3 1.925689
|
|
-2.083137 2 1.549498
|
|
2
|
|
6.234064 2 5.377666
|
|
9.075931 2 1.408414
|
|
2
|
|
3.232724 2 1.379949
|
|
2.494079 2 0.862453
|
|
|
|
Mg GEN 10 2
|
|
3
|
|
2.000000 1 6.048538
|
|
12.097075 3 2.796989
|
|
-17.108313 2 2.547408
|
|
2
|
|
6.428631 2 5.936017
|
|
14.195491 2 1.592891
|
|
2
|
|
3.315069 2 1.583969
|
|
4.403025 2 1.077297
|
|
|
|
Al GEN 2 1
|
|
3
|
|
11.000000 1 11.062056
|
|
121.682619 3 12.369778
|
|
-82.624567 2 11.965444
|
|
2
|
|
25.157259 2 81.815564
|
|
113.067525 2 24.522883
|
|
|
|
Si GEN 10 2
|
|
3
|
|
4.000000 1 5.168316
|
|
20.673264 3 8.861690
|
|
-14.818174 2 3.933474
|
|
2
|
|
14.832760 2 9.447023
|
|
26.349664 2 2.553812
|
|
2
|
|
7.621400 2 3.660001
|
|
10.331583 2 1.903653
|
|
|
|
P GEN 2 1
|
|
3
|
|
13.000000 1 15.073300
|
|
195.952906 3 18.113176
|
|
-117.611086 2 17.371539
|
|
2
|
|
25.197230 2 101.982019
|
|
189.426261 2 37.485881
|
|
|
|
S GEN 2 1
|
|
3
|
|
14.000000 1 17.977612
|
|
251.686565 3 20.435964
|
|
-135.538891 2 19.796579
|
|
2
|
|
25.243283 2 111.936344
|
|
227.060768 2 43.941844
|
|
|
|
Cl GEN 2 1
|
|
3
|
|
15.000000 1 22.196266
|
|
332.943994 3 26.145117
|
|
-161.999982 2 25.015118
|
|
2
|
|
26.837357 2 124.640433
|
|
277.296696 2 52.205433
|
|
|
|
Ar GEN 2 1
|
|
3
|
|
16.000000 1 23.431337
|
|
374.901386 3 26.735872
|
|
-178.039517 2 26.003325
|
|
2
|
|
25.069215 2 135.620522
|
|
332.151842 2 60.471053
|
|
|
|
Sc GEN 10 2
|
|
4
|
|
11.00000000 1 16.02394388
|
|
176.26338271 3 14.08647403
|
|
-83.68149599 2 11.93985121
|
|
0.43282764 2 3.69440111
|
|
2
|
|
153.96530175 2 11.49466541
|
|
14.93675657 2 5.01031394
|
|
2
|
|
97.21725690 2 11.45126730
|
|
10.81704018 2 4.76798446
|
|
|
|
Ti GEN 10 2
|
|
4
|
|
12.00000000 1 18.41366202
|
|
220.96394426 3 15.92292414
|
|
-94.29025824 2 13.65000623
|
|
0.09791142 2 5.09555210
|
|
2
|
|
173.94657235 2 12.70580613
|
|
18.83768333 2 6.11178551
|
|
2
|
|
111.45672882 2 12.64091929
|
|
11.17702682 2 5.35437415
|
|
|
|
V GEN 10 2
|
|
4
|
|
13.00000000 1 20.32168914
|
|
264.18195885 3 19.59698040
|
|
-115.29293208 2 17.33147348
|
|
-0.66288726 2 5.12320657
|
|
2
|
|
195.56713891 2 15.12502150
|
|
22.88642834 2 6.29898914
|
|
2
|
|
126.42119500 2 15.93855113
|
|
16.03597127 2 5.74006266
|
|
|
|
Cr GEN 10 2
|
|
4
|
|
14.00000000 1 18.28091074
|
|
255.93275041 3 17.09800655
|
|
-132.01826317 2 16.72267276
|
|
-0.77388761 2 5.02865105
|
|
2
|
|
219.48146209 2 16.90078760
|
|
28.07933176 2 7.33662150
|
|
2
|
|
139.98396871 2 17.31974516
|
|
19.54835786 2 6.92409757
|
|
|
|
Mn GEN 10 2
|
|
4
|
|
15.00000000 1 21.91937433
|
|
328.79061500 3 21.35527127
|
|
-162.05172805 2 21.27162653
|
|
-1.82694272 2 7.93913962
|
|
2
|
|
244.66870492 2 18.92044965
|
|
33.54162717 2 8.32764757
|
|
2
|
|
162.35033685 2 20.17347020
|
|
24.17956695 2 7.80047874
|
|
|
|
Fe GEN 10 2
|
|
4
|
|
16.00000000 1 23.22091713
|
|
371.53467417 3 23.54714679
|
|
-181.22603445 2 23.47256344
|
|
-2.37305236 2 9.85238815
|
|
2
|
|
277.50032547 2 22.21062697
|
|
46.20495585 2 9.51515800
|
|
2
|
|
194.99875056 2 24.57000871
|
|
31.67945132 2 8.86648776
|
|
|
|
Co GEN 10 2
|
|
4
|
|
17.00000000 1 25.00124115
|
|
425.02109971 3 22.83490096
|
|
-195.48211282 2 23.47468155
|
|
-2.81572866 2 10.33794825
|
|
2
|
|
271.77708486 2 23.41427030
|
|
54.26461121 2 10.76931694
|
|
2
|
|
201.53430745 2 25.47446316
|
|
38.99231927 2 10.68404901
|
|
|
|
Ni GEN 10 2
|
|
4
|
|
18.000 1 2.82630001015327e+01
|
|
508.7340018275886 3 2.69360254587070e+01
|
|
-2.20099999296390e+02 2 2.70860075292970e+01
|
|
-2.13493270999809e+00 2 1.22130001295874e+01
|
|
2
|
|
3.21240002430625e+02 2 2.64320193944270e+01
|
|
6.03470084610628e+01 2 1.17489696842121e+01
|
|
2
|
|
2.36539998999428e+02 2 2.94929998193907e+01
|
|
4.43969887908906e+01 2 1.15569831458722e+01
|
|
|
|
Cu GEN 10 2
|
|
4
|
|
19.00000000 1 31.53811263
|
|
599.22413997 3 31.06925531
|
|
-244.68915484 2 30.59035868
|
|
-1.29349525 2 14.05141063
|
|
2
|
|
370.71371824 2 29.35562242
|
|
66.27560813 2 12.77235919
|
|
2
|
|
271.66281028 2 33.51694543
|
|
49.76265057 2 12.52471484
|
|
|
|
Zn GEN 10 2
|
|
4
|
|
20.00000000 1 35.80797616
|
|
716.15952323 3 34.53646083
|
|
-204.68393323 2 28.62830178
|
|
0.76026614 2 7.96239682
|
|
2
|
|
431.70804302 2 35.02141356
|
|
95.87640437 2 14.63498691
|
|
2
|
|
313.57770563 2 42.22979234
|
|
74.01270048 2 14.57429304
|
|
|