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NCSU ECP and Basis set (#41)

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* 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
This commit is contained in:
Anouar Benali 2019-05-24 16:19:34 -05:00 committed by Thomas Applencourt
parent 1d33bd119b
commit 452bd1142f
10 changed files with 21252 additions and 133 deletions
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12
data/basis/00_README.rst
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@ -263,4 +263,16 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
# ; vim::nowrap # ; vim::nowrap

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@ -1,56 +1,46 @@
H GEN 0 1 H GEN 0 1
3 3
-10.851924053 2 21.7769665504 1.00000000000000 1 21.24359508259891
1.0 1 21.2435950826 21.24359508259891 3 21.24359508259891
21.2435950826 3 21.2435950826 -10.85192405303825 2 21.77696655044365
1 1
0.0 2 1.0 0.00000000000000 2 1.000000000000000
C GEN 2 1 B GEN 2 1
3 3
4.0 1 14.43502 3.00000 1 31.49298
57.74008 3 8.39889 94.47895 3 22.56509
-25.81955 2 7.38188 -9.74800 2 8.64669
1 1
52.13345 2 7.76079 20.74800 2 4.06246
Cl GEN 10 2 C GEN 2 1
3 3
7.0 1 22.71655173 4.00000 1 14.43502
159.01586213 3 78.57185685 57.74008 3 8.39889
-15.6531065 2 7.47352436 -25.81955 2 7.38188
2 1
6.50888648 2 17.23708573 52.13345 2 7.76079
46.763467 2 4.31148447
2
2.9946477 2 11.38275704
28.0170341 2 3.83218762
Co GEN 10 2 N GEN 2 1
4 6
17.0 1 24.7400138129 3.25000 1 12.91881
420.580234819 3 23.5426031368 1.75000 1 9.22825
-194.630579018 2 24.0406241364 41.98612 3 12.96581
-2.94301943013 2 10.237411369 16.14945 3 8.05477
-26.09522 2 12.54876
-10.32626 2 7.53360
2 2
270.86974114 2 23.0205711168 34.77692 2 9.41609
54.1910212498 2 10.9219568474 15.20330 2 8.16694
2
200.63032558 2 25.3244045243
38.9480947892 2 10.6533915029
Cr GEN 10 2 O GEN 2 1
4 3
14.0 1 18.2809107439 6.000000 1 12.30997
255.932750414 3 17.0980065531 73.85984 3 14.76962
-132.018263171 2 16.7226727605 -47.87600 2 13.71419
-0.773887613451 2 5.02865105891 1
2 85.86406 2 13.65512
219.481462096 2 16.9007876081
28.079331766 2 7.33662150761
2
139.983968717 2 17.3197451654
19.5483578632 2 6.92409757503
F GEN 2 1 F GEN 2 1
3 3
@ -60,124 +50,214 @@ F GEN 2 1
1 1
51.3934743997 2 11.3903478843 51.3934743997 2 11.3903478843
Fe GEN 10 2 Na GEN 10 2
4
16.0 1 23.2209171361
371.534674178 3 23.5471467972
-181.226034452 2 23.4725634461
-2.3730523614 2 9.85238815041
2
277.500325475 2 22.2106269743
46.2049558527 2 9.51515800919
2
194.998750566 2 24.5700087185
31.6794513291 2 8.86648776669
Mn GEN 10 2
4
15.0 1 21.9061889166
328.592833748 3 21.3460106503
-162.049880237 2 21.2709151562
-1.85679609726 2 7.90771171833
2
244.669998154 2 18.9263045646
33.5399867643 2 8.31114792811
2
162.350195446 2 20.162449313
24.1593874179 2 7.79269955633
Ni GEN 10 2
4
18.0 1 37.839331506
681.107967108 3 23.875701156
-173.162219465 2 19.8803935987
0.34274858261 2 3.56565870195
2
91.6513902571 2 13.545098213
331.659352198 2 27.7907700999
2
7.5147228016 2 6.46792786898
265.586894944 2 23.6921476759
O GEN 2 1
3 3
6.0 1 12.30997 1.000000 1 4.311678
73.85984 3 14.76962 4.311678 3 1.925689
-47.876 2 13.71419 -2.083137 2 1.549498
1 2
85.86406 2 13.65512 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 S GEN 2 1
3 3
14.00000000 1 17.46806994 14.000000 1 17.977612
244.55297916 3 16.40396851 251.686565 3 20.435964
-128.37752591 2 16.71429998 -135.538891 2 19.796579
2 2
30.00006536 2 54.87912854 25.243283 2 111.936344
125.50010056 2 31.32968867 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 Sc GEN 10 2
4 4
11.0 1 16.0484863686 11.00000000 1 16.02394388
176.533350054 3 14.07764439 176.26338271 3 14.08647403
-83.673420518 2 11.993486653 -83.68149599 2 11.93985121
0.331064789149 2 3.75115298216 0.43282764 2 3.69440111
2 2
153.959870288 2 11.4712713921 153.96530175 2 11.49466541
14.9643185607 2 5.00756742752 14.93675657 2 5.01031394
2 2
97.2094454291 2 11.4449481137 97.21725690 2 11.45126730
10.8162163087 2 4.78509457131 10.81704018 2 4.76798446
Ti GEN 10 2 Ti GEN 10 2
4 4
12.0 1 18.4136620219 12.00000000 1 18.41366202
220.963944263 3 15.9229241432 220.96394426 3 15.92292414
-94.2902582468 2 13.6500062314 -94.29025824 2 13.65000623
0.0979114248227 2 5.0955521057 0.09791142 2 5.09555210
2 2
173.946572359 2 12.7058061392 173.94657235 2 12.70580613
18.8376833381 2 6.11178551988 18.83768333 2 6.11178551
2 2
111.45672882 2 12.6409192965 111.45672882 2 12.64091929
11.1770268269 2 5.35437415684 11.17702682 2 5.35437415
V GEN 10 2 V GEN 10 2
4 4
13.0 1 20.3216891426 13.00000000 1 20.32168914
264.181958854 3 19.5969804012 264.18195885 3 19.59698040
-115.292932083 2 17.3314734817 -115.29293208 2 17.33147348
-0.662887260057 2 5.12320657929 -0.66288726 2 5.12320657
2 2
195.567138911 2 15.1250215054 195.56713891 2 15.12502150
22.8864283476 2 6.2989891447 22.88642834 2 6.29898914
2 2
126.421195008 2 15.9385511327 126.42119500 2 15.93855113
16.0359712766 2 5.74006266866 16.03597127 2 5.74006266
Zn GEN 10 2 Cr GEN 10 2
4 4
20.0 1 35.8079761618 14.00000000 1 18.28091074
716.159523235 3 34.536460837 255.93275041 3 17.09800655
-204.683933235 2 28.6283017827 -132.01826317 2 16.72267276
0.760266144617 2 7.9623968256 -0.77388761 2 5.02865105
2 2
95.8764043739 2 14.6349869153 219.48146209 2 16.90078760
431.708043027 2 35.0214135667 28.07933176 2 7.33662150
2 2
74.0127004894 2 14.5742930415 139.98396871 2 17.31974516
313.577705639 2 42.2297923499 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 Cu GEN 10 2
4 4
19.0 1 31.5381126304 19.00000000 1 31.53811263
599.224139977 3 31.0692553147 599.22413997 3 31.06925531
-244.689154841 2 30.5903586806 -244.68915484 2 30.59035868
-1.2934952584 2 14.0514106386 -1.29349525 2 14.05141063
2 2
66.2756081341 2 12.7723591969 370.71371824 2 29.35562242
370.71371825 2 29.355622426 66.27560813 2 12.77235919
2 2
49.7626505709 2 12.5247148487 271.66281028 2 33.51694543
271.662810283 2 33.5169454376 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