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BASIS_ZIJLSTRA
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BASIS_ZIJLSTRA
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#
# from Eeuwe S Zijlstra et al 2009 Modelling Simul. Mater. Sci. Eng. 17 015009 (10pp) doi: 10.1088/0965-0393/17/1/015009
# https://doi.org/10.1088/0965-0393/17/1/015009
#
# 2SP, 3SP, 4SP basis sets for GTH pseudos (with 3SP being the author's recommendation).
#
# These basis sets are targeted at very fast calculations (trading some accuracy for speed).
#
H 2SP-GTH
2
1 0 1 1 1 1
1.73380630 1.0 1.0
1 0 1 1 1 1
0.24532170 1.0 1.0
Li 2SP-GTH
2
1 0 1 1 1 1
0.76338940 1.0 1.0
1 0 1 1 1 1
0.05093480 1.0 1.0
Be 2SP-GTH
2
1 0 1 1 1 1
1.56012730 1.0 1.0
1 0 1 1 1 1
0.11569470 1.0 1.0
B 2SP-GTH
2
1 0 1 1 1 1
1.61581470 1.0 1.0
1 0 1 1 1 1
0.22855070 1.0 1.0
C 2SP-GTH
2
1 0 1 1 1 1
2.24929670 1.0 1.0
1 0 1 1 1 1
0.35746770 1.0 1.0
N 2SP-GTH
2
1 0 1 1 1 1
3.02468540 1.0 1.0
1 0 1 1 1 1
0.49336010 1.0 1.0
O 2SP-GTH
2
1 0 1 1 1 1
3.91239400 1.0 1.0
1 0 1 1 1 1
0.62143860 1.0 1.0
F 2SP-GTH
2
1 0 1 1 1 1
4.86295750 1.0 1.0
1 0 1 1 1 1
0.77272760 1.0 1.0
Al 2SP-GTH
2
1 0 1 1 1 1
1.13842510 1.0 1.0
1 0 1 1 1 1
0.12318190 1.0 1.0
Si 2SP-GTH
2
1 0 1 1 1 1
1.34692220 1.0 1.0
1 0 1 1 1 1
0.17233180 1.0 1.0
P 2SP-GTH
2
1 0 1 1 1 1
1.45312390 1.0 1.0
1 0 1 1 1 1
0.23508640 1.0 1.0
S 2SP-GTH
2
1 0 1 1 1 1
1.11384320 1.0 1.0
1 0 1 1 1 1
0.27941930 1.0 1.0
Cl 2SP-GTH
2
1 0 1 1 1 1
0.92939110 1.0 1.0
1 0 1 1 1 1
0.29664440 1.0 1.0
H 4SP-GTH
4
1 0 1 1 1 1
7.68972870 1.0 1.0
1 0 1 1 1 1
1.57126050 1.0 1.0
1 0 1 1 1 1
0.41370320 1.0 1.0
1 0 1 1 1 1
0.11871450 1.0 1.0
Li 4SP-GTH
4
1 0 1 1 1 1
1.01489510 1.0 1.0
1 0 1 1 1 1
0.30830280 1.0 1.0
1 0 1 1 1 1
0.09276570 1.0 1.0
1 0 1 1 1 1
0.03100460 1.0 1.0
Be 4SP-GTH
4
1 0 1 1 1 1
1.54137730 1.0 1.0
1 0 1 1 1 1
0.50176390 1.0 1.0
1 0 1 1 1 1
0.16189610 1.0 1.0
1 0 1 1 1 1
0.05468750 1.0 1.0
B 4SP-GTH
4
1 0 1 1 1 1
3.07211300 1.0 1.0
1 0 1 1 1 1
0.96805730 1.0 1.0
1 0 1 1 1 1
0.31798100 1.0 1.0
1 0 1 1 1 1
0.09755440 1.0 1.0
C 4SP-GTH
4
1 0 1 1 1 1
4.64114480 1.0 1.0
1 0 1 1 1 1
1.47533660 1.0 1.0
1 0 1 1 1 1
0.48978880 1.0 1.0
1 0 1 1 1 1
0.14609370 1.0 1.0
N 4SP-GTH
4
1 0 1 1 1 1
6.40650940 1.0 1.0
1 0 1 1 1 1
1.96825410 1.0 1.0
1 0 1 1 1 1
0.64632610 1.0 1.0
1 0 1 1 1 1
0.18853300 1.0 1.0
O 4SP-GTH
4
1 0 1 1 1 1
8.42569160 1.0 1.0
1 0 1 1 1 1
2.53752420 1.0 1.0
1 0 1 1 1 1
0.77929310 1.0 1.0
1 0 1 1 1 1
0.22606540 1.0 1.0
F 4SP-GTH
4
1 0 1 1 1 1
10.71809770 1.0 1.0
1 0 1 1 1 1
3.17209720 1.0 1.0
1 0 1 1 1 1
0.97550350 1.0 1.0
1 0 1 1 1 1
0.27040250 1.0 1.0
Al 4SP-GTH
4
1 0 1 1 1 1
0.98228260 1.0 1.0
1 0 1 1 1 1
0.32711180 1.0 1.0
1 0 1 1 1 1
0.14005890 1.0 1.0
1 0 1 1 1 1
0.05143740 1.0 1.0
Si 4SP-GTH
4
1 0 1 1 1 1
1.25069580 1.0 1.0
1 0 1 1 1 1
0.53741090 1.0 1.0
1 0 1 1 1 1
0.19618610 1.0 1.0
1 0 1 1 1 1
0.06934950 1.0 1.0
P 4SP-GTH
4
1 0 1 1 1 1
1.58589320 1.0 1.0
1 0 1 1 1 1
0.87569580 1.0 1.0
1 0 1 1 1 1
0.28815270 1.0 1.0
1 0 1 1 1 1
0.09871560 1.0 1.0
S 4SP-GTH
4
1 0 1 1 1 1
1.87475290 1.0 1.0
1 0 1 1 1 1
1.10957340 1.0 1.0
1 0 1 1 1 1
0.34111440 1.0 1.0
1 0 1 1 1 1
0.11514370 1.0 1.0
Cl 4SP-GTH
4
1 0 1 1 1 1
2.21737690 1.0 1.0
1 0 1 1 1 1
1.26205750 1.0 1.0
1 0 1 1 1 1
0.39177400 1.0 1.0
1 0 1 1 1 1
0.13166970 1.0 1.0
H 3SP-GTH
3
1 0 1 1 1 1
4.83367000 1.0 1.0
1 0 1 1 1 1
0.79629860 1.0 1.0
1 0 1 1 1 1
0.17039910 1.0 1.0
Li 3SP-GTH
3
1 0 1 1 1 1
0.71077690 1.0 1.0
1 0 1 1 1 1
0.11518540 1.0 1.0
1 0 1 1 1 1
0.03819340 1.0 1.0
Be 3SP-GTH
3
1 0 1 1 1 1
1.34201640 1.0 1.0
1 0 1 1 1 1
0.25438960 1.0 1.0
1 0 1 1 1 1
0.07603450 1.0 1.0
B 3SP-GTH
3
1 0 1 1 1 1
2.22927860 1.0 1.0
1 0 1 1 1 1
0.49226990 1.0 1.0
1 0 1 1 1 1
0.13213580 1.0 1.0
C 3SP-GTH
3
1 0 1 1 1 1
3.35827350 1.0 1.0
1 0 1 1 1 1
0.76975780 1.0 1.0
1 0 1 1 1 1
0.20003810 1.0 1.0
N 3SP-GTH
3
1 0 1 1 1 1
4.65453720 1.0 1.0
1 0 1 1 1 1
1.04412230 1.0 1.0
1 0 1 1 1 1
0.26249890 1.0 1.0
O 3SP-GTH
3
1 0 1 1 1 1
6.31653980 1.0 1.0
1 0 1 1 1 1
1.44953630 1.0 1.0
1 0 1 1 1 1
0.35795170 1.0 1.0
F 3SP-GTH
3
1 0 1 1 1 1
8.30592350 1.0 1.0
1 0 1 1 1 1
1.96056700 1.0 1.0
1 0 1 1 1 1
0.45961800 1.0 1.0
Al 3SP-GTH
3
1 0 1 1 1 1
0.94967580 1.0 1.0
1 0 1 1 1 1
0.20170590 1.0 1.0
1 0 1 1 1 1
0.06590530 1.0 1.0
Si 3SP-GTH
3
1 0 1 1 1 1
1.19853940 1.0 1.0
1 0 1 1 1 1
0.29724730 1.0 1.0
1 0 1 1 1 1
0.09411320 1.0 1.0
P 3SP-GTH
3
1 0 1 1 1 1
1.48593140 1.0 1.0
1 0 1 1 1 1
0.41045340 1.0 1.0
1 0 1 1 1 1
0.12778510 1.0 1.0
S 3SP-GTH
3
1 0 1 1 1 1
1.78346630 1.0 1.0
1 0 1 1 1 1
0.54308400 1.0 1.0
1 0 1 1 1 1
0.16512220 1.0 1.0
Cl 3SP-GTH
3
1 0 1 1 1 1
2.10741390 1.0 1.0
1 0 1 1 1 1
0.73244630 1.0 1.0
1 0 1 1 1 1
0.21308820 1.0 1.0