lukasplevac/easyconfigs-it4i
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easyconfigs-it4i/m/MRCC/mrcc_files/2/BASIS/Yb
Lukas Krupcik eb1ea94130 merge master
2024-07-25 10:27:17 +02:00

524 lines
71 KiB
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Yb:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 7 4 3
14 13 9 7
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Yb:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 4 3 1
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Yb:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 8 5 4 1
14 15 10 8 1
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Yb:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 8 5 4 2
14 15 10 8 3
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Yb:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
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11 9 6 5 2
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4713.183417200000 1092.086801100000 349.766209160000 129.026755100000 43.220986902000 27.836718700000 15.188684778000 8.554766439600 4.297792095400 29.965607553000 13.588862420000 5.681416622700 2.122906683900 1.042907765700 0.503628461390 0.233642260370 0.067000000000 0.030000000000
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683.452692030000 210.066183900000 82.670179069000 36.089009785000 16.176546639000 7.167101192900 3.491676458500 1.618422805200 0.625075343020 0.220085982100 0.071286177647
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
253.765677020000 88.431756748000 38.865808516000 18.951789135000 9.175991926700 4.380562414500 2.056406666000 0.940572797080 0.430561158840 0.198012246470
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13.839970000000 3.296970000000 0.513260000000
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0.000000000000 1.000000000000
Yb:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 9 6 5 3 1
16 18 11 10 6 1
172414.352409999992 34210.526012000002 9110.782687200001 2455.828865600000 674.351413000000 151.330471130000 63.554646256000 45.199135406000 19.546862559000 5.125818214900 2.599302929800 0.966196957810 0.422156094300 0.089000995856 0.048557312612 0.022443383866
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0.000000000000 0.000000000000 1.000000000000
3.600000000000
1.000000000000
Yb:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
4991.940055300000 2356.246933600000 1127.696075100000 546.853936100000 268.493182800000 133.364214000000 66.963519300000 33.959931700000 17.380014200000 8.968147100000 4.661537900000 2.438514400000 1.282563400000 0.677595700000 0.359232900000 0.190926400000 0.101626700000 0.054121100000
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32.459070500000 8.459070500000 2.650362300000 0.835008000000 0.263951500000
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0.000000000000 -0.000012900000
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