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

524 lines
70 KiB
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Executable File
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Lu: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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Lu:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 4 3 1
14 13 9 7 1
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Lu: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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Lu: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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Lu:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
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4667.449883100000 1126.186366700000 361.892396450000 132.594014910000 42.076676667000 29.479430258000 14.572392855000 9.068096090700 4.368155036900 28.632140533000 13.886891517000 7.279518388700 2.115939565400 0.940527357670 0.407925176440 0.150763558560 0.067000000000 0.030000000000
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678.331337830000 207.666491410000 82.542720986000 36.526201650000 16.551661038000 7.270196897100 3.519657521900 1.618490691400 0.609309720760 0.212530667460 0.068195765461
0.001108610796 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.106963301990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.177299095920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.369766843220 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
256.924127680000 88.617138122000 39.197609456000 18.955307182000 9.153883475600 4.387523212800 2.053921821200 0.934864275700 0.423078500830 0.199724231360
0.001542680048 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
16.904080000000 4.185260000000 0.700860000000
0.198030000000 0.000000000000
0.767410000000 0.000000000000
0.000000000000 1.000000000000
Lu:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
160368.940529999993 34721.753036000002 8923.169200900000 2581.891099600000 751.059739550000 138.890390000000 66.919071800000 49.273228943000 20.944684084000 5.425217127200 2.733595308200 1.042326957600 0.451670017070 0.089269682123 0.045591197383 0.021703710807
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256.924127680000 88.617138122000 39.197609456000 18.955307182000 9.153883475600 4.387523212800 2.053921821200 0.934864275700 0.423078500830 0.199724231360
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28.362400000000 13.247800000000 6.144000000000 2.762300000000 1.157400000000 0.424400000000
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0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.800000000000
1.000000000000
Lu: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
5345.711425000000 2513.677310800000 1199.075200600000 579.824000600000 284.003938200000 140.793435800000 70.584314000000 35.754162700000 18.283116100000 9.429313400000 4.900119000000 2.563366400000 1.348542300000 0.712743300000 0.378072600000 0.201068800000 0.107100700000 0.057077600000
0.000000000000 0.041352700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.190905200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.273976600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.252761000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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14.378372000000 4.784444700000 1.654928200000 0.589056900000 0.213387000000 0.077759400000
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45.508720500000 15.334042400000 5.282198600000 1.849095200000 0.653657600000 0.231828100000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000942700000
18.321531200000 3.707780400000 0.754906600000
0.001446900000 0.000000000000
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0.000000000000 0.000704100000
63.504086000000 14.658894900000 3.445517300000 0.818820900000 0.195312000000
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0.000148500000 0.000000000000
0.000000000000 0.000038300000
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