mirror of https://github.com/QMCPACK/qmcpack.git
69 lines
1.9 KiB
QBasic
69 lines
1.9 KiB
QBasic
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version v0.8.9
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: Stuttgart RSC 1997
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! Description: Stuttgart RSC 1997 ECP + Valence basis
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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IRON
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S 3
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1 20.5130280 0.2347140
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2 9.7767920 -0.8775270
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3 4.5735990 -0.3416360
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S 1
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1 1.9499100 1.0000000
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S 1
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1 0.7664880 1.0000000
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S 1
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1 0.1007980 1.0000000
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S 1
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1 0.0375160 1.0000000
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S 1
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1 0.0100000 1.0000000
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P 2
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1 63.1253260 0.0271470
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2 11.6568550 -1.0118750
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P 2
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1 5.1786610 0.2151680
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2 2.0355320 0.8250950
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P 1
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1 0.7088180 1.0000000
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P 1
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1 0.1101680 1.0000000
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P 1
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1 0.0294440 1.0000000
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D 4
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1 33.6667900 0.0365290
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2 10.2356950 0.1828250
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3 3.4664880 0.4370690
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4 1.1272960 0.5751780
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D 1
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1 0.3082470 1.0000000
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D 1
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1 0.0800000 1.0000000
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F 1
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1 2.0000000 1.0000000
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$END
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$ECP
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FE-ECP GEN 10 3
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1 ----- f-ul potential -----
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0.000000000 2 1.000000000
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2 ----- s-f potential -----
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253.749588000 2 20.930000000
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37.922845000 2 9.445000000
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2 ----- p-f potential -----
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161.036812000 2 21.760000000
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27.651298000 2 9.178000000
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2 ----- d-f potential -----
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-24.431276000 2 25.900000000
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-1.434251000 2 8.835000000
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$END
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