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

524 lines
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Er: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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Er: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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Er: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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Er: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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Er: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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4216.193610000000 1013.427475700000 319.328048770000 115.276988090000 33.036518911000 25.662131458000 14.270399144000 7.393419551600 3.810037762000 23.304446841000 14.267839305000 7.338210181600 1.916613901400 0.917820284080 0.436705920240 0.201033503970 0.067000000000 0.030000000000
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673.760122110000 202.717857500000 77.600558304000 32.777921812000 13.708395131000 6.423997967800 3.148321865100 1.465812879900 0.572937262840 0.205061461780 0.067921210631
0.000621698140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.152057816530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.410121753900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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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
181.149692330000 65.854545945000 29.988061043000 14.484297908000 7.049152075100 3.458210317200 1.710918316100 0.918631941250 0.513566834150 0.225746025460
0.004696214146 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.045898080896 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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13.283810000000 3.109120000000 0.501840000000
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0.000000000000 1.000000000000
Er: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
105311.479489999998 17892.162412000001 4746.138537300000 1560.114805800000 567.485197060000 204.662740760000 53.398004030000 37.837934803000 19.016099923000 4.605512633600 2.282138860900 0.881372818680 0.383603699990 0.075421242957 0.031687360574 0.011214851535
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673.760122110000 202.717857500000 77.600558304000 32.777921812000 13.708395131000 6.423997967800 3.148321865100 1.465812879900 0.572937262840 0.205061461780 0.067921210631
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181.149692330000 65.854545945000 29.988061043000 14.484297908000 7.049152075100 3.458210317200 1.710918316100 0.918631941250 0.513566834150 0.225746025460
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22.275400000000 10.212300000000 4.658900000000 2.055100000000 0.840600000000 0.299600000000
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0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.200000000000
1.000000000000
Er: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
65120.595732000002 16280.148933000000 4070.037233300000 2035.018616600000 508.754654200000 254.377327100000 127.188663500000 63.594331800000 31.797165900000 15.898582900000 7.949291500000 3.974645700000 1.987322900000 0.993661400000 0.496830700000 0.248415400000 0.124207700000 0.062103800000
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0.022722700000 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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0.059792500000 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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0.000000000000 -0.023542600000 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 0.000000000000 0.000000000000 -2.177263700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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5.797848100000 2.836081400000 1.393236100000 0.686718000000 0.339288500000 0.167873900000 0.083100800000
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13.046075700000 4.080223300000 1.309537600000 0.428306900000 0.141706300000 0.047065400000
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28.074937300000 10.614040400000 4.021230200000 1.525783000000 0.579456000000 0.220130200000
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12.842544600000 3.051533800000 0.733156100000
0.000958700000 0.000000000000
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50.507743600000 20.441406700000 8.515513700000 3.602537000000 1.406338500000
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0.000000000000 -0.001411000000
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