LCPQ
/
qp2
mirror of https://github.com/QuantumPackage/qp2.git
9
1
Fork 0
Code Releases Activity

NCSU ECP and Basis set (#41) 

* 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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
data/basis/00_README.rst
View File

@ -263,4 +263,16 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
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

3535
data/basis/aug-cc-pv5z_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

1777
data/basis/aug-cc-pvdz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

2910
data/basis/aug-cc-pvqz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

2325
data/basis/aug-cc-pvtz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

3512
data/basis/cc-pv5z_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

1772
data/basis/cc-pvdz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

2888
data/basis/cc-pvqz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

2308
data/basis/cc-pvtz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

346
data/pseudo/ncsu
View File

@ -1,56 +1,46 @@
H GEN 0 1
3
-10.851924053 2 21.7769665504
1.0 1 21.2435950826
21.2435950826 3 21.2435950826
1.00000000000000 1 21.24359508259891
21.24359508259891 3 21.24359508259891
-10.85192405303825 2 21.77696655044365
1
0.0 2 1.0
0.00000000000000 2 1.000000000000000
C GEN 2 1
B GEN 2 1
3
4.0 1 14.43502
57.74008 3 8.39889
-25.81955 2 7.38188
3.00000 1 31.49298
94.47895 3 22.56509
-9.74800 2 8.64669
1
52.13345 2 7.76079
20.74800 2 4.06246
Cl GEN 10 2
C GEN 2 1
3
7.0 1 22.71655173
159.01586213 3 78.57185685
-15.6531065 2 7.47352436
2
6.50888648 2 17.23708573
46.763467 2 4.31148447
2
2.9946477 2 11.38275704
28.0170341 2 3.83218762
4.00000 1 14.43502
57.74008 3 8.39889
-25.81955 2 7.38188
1
52.13345 2 7.76079
Co GEN 10 2
4
17.0 1 24.7400138129
420.580234819 3 23.5426031368
-194.630579018 2 24.0406241364
-2.94301943013 2 10.237411369
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
270.86974114 2 23.0205711168
54.1910212498 2 10.9219568474
2
200.63032558 2 25.3244045243
38.9480947892 2 10.6533915029
34.77692 2 9.41609
15.20330 2 8.16694
Cr GEN 10 2
4
14.0 1 18.2809107439
255.932750414 3 17.0980065531
-132.018263171 2 16.7226727605
-0.773887613451 2 5.02865105891
2
219.481462096 2 16.9007876081
28.079331766 2 7.33662150761
2
139.983968717 2 17.3197451654
19.5483578632 2 6.92409757503
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
@ -60,124 +50,214 @@ F GEN 2 1
1
51.3934743997 2 11.3903478843
Fe 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
Na GEN 10 2
3
6.0 1 12.30997
73.85984 3 14.76962
-47.876 2 13.71419
1
85.86406 2 13.65512
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
14.00000000 1 17.46806994
244.55297916 3 16.40396851
-128.37752591 2 16.71429998
14.000000 1 17.977612
251.686565 3 20.435964
-135.538891 2 19.796579
2
30.00006536 2 54.87912854
125.50010056 2 31.32968867
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
11.0 1 16.0484863686
176.533350054 3 14.07764439
-83.673420518 2 11.993486653
0.331064789149 2 3.75115298216
11.00000000 1 16.02394388
176.26338271 3 14.08647403
-83.68149599 2 11.93985121
0.43282764 2 3.69440111
2
153.959870288 2 11.4712713921
14.9643185607 2 5.00756742752
153.96530175 2 11.49466541
14.93675657 2 5.01031394
2
97.2094454291 2 11.4449481137
10.8162163087 2 4.78509457131
97.21725690 2 11.45126730
10.81704018 2 4.76798446
Ti GEN 10 2
4
12.0 1 18.4136620219
220.963944263 3 15.9229241432
-94.2902582468 2 13.6500062314
0.0979114248227 2 5.0955521057
12.00000000 1 18.41366202
220.96394426 3 15.92292414
-94.29025824 2 13.65000623
0.09791142 2 5.09555210
2
173.946572359 2 12.7058061392
18.8376833381 2 6.11178551988
173.94657235 2 12.70580613
18.83768333 2 6.11178551
2
111.45672882 2 12.6409192965
11.1770268269 2 5.35437415684
111.45672882 2 12.64091929
11.17702682 2 5.35437415
V GEN 10 2
4
13.0 1 20.3216891426
264.181958854 3 19.5969804012
-115.292932083 2 17.3314734817
-0.662887260057 2 5.12320657929
13.00000000 1 20.32168914
264.18195885 3 19.59698040
-115.29293208 2 17.33147348
-0.66288726 2 5.12320657
2
195.567138911 2 15.1250215054
22.8864283476 2 6.2989891447
195.56713891 2 15.12502150
22.88642834 2 6.29898914
2
126.421195008 2 15.9385511327
16.0359712766 2 5.74006266866
126.42119500 2 15.93855113
16.03597127 2 5.74006266
Zn GEN 10 2
Cr GEN 10 2
4
20.0 1 35.8079761618
716.159523235 3 34.536460837
-204.683933235 2 28.6283017827
0.760266144617 2 7.9623968256
14.00000000 1 18.28091074
255.93275041 3 17.09800655
-132.01826317 2 16.72267276
-0.77388761 2 5.02865105
2
95.8764043739 2 14.6349869153
431.708043027 2 35.0214135667
219.48146209 2 16.90078760
28.07933176 2 7.33662150
2
74.0127004894 2 14.5742930415
313.577705639 2 42.2297923499
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
19.0 1 31.5381126304
599.224139977 3 31.0692553147
-244.689154841 2 30.5903586806
-1.2934952584 2 14.0514106386
19.00000000 1 31.53811263
599.22413997 3 31.06925531
-244.68915484 2 30.59035868
-1.29349525 2 14.05141063
2
66.2756081341 2 12.7723591969
370.71371825 2 29.355622426
370.71371824 2 29.35562242
66.27560813 2 12.77235919
2
49.7626505709 2 12.5247148487
271.662810283 2 33.5169454376
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