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163 lines
2.7 KiB
Text
163 lines
2.7 KiB
Text
################################################################################
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#
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# All-electron (full nuclear potential) definitions in the GTH-format:
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#
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# Element symbol Name of the potential Alias names
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# n_elec(s) n_elec(p) n_elec(d) ...
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# r_loc 0
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#
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# n_elec : Number of electrons for each angular momentum quantum number
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# (electronic configuration -> s p d ...)
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# r_loc : Radius for the local part defined by the Gaussian function
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# exponent alpha_erf
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#
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################################################################################
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#
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H ALLELECTRON ALL
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1 0 0
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0.20000000 0
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#
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He ALLELECTRON ALL
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2 0 0
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0.20000000 0
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#
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Li ALLELECTRON ALL
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3 0 0
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0.40000000 0
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#
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Be ALLELECTRON ALL
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4 0 0
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0.32500000 0
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#
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B ALLELECTRON ALL
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4 1 0
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0.43392956 0
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#
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C ALLELECTRON ALL
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4 2 0
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0.34883045 0
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#
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N ALLELECTRON ALL
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4 3 0
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0.28917923 0
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#
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O ALLELECTRON ALL
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4 4 0
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0.24762086 0
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#
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F ALLELECTRON ALL
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4 5 0
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0.21852465 0
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#
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Ne ALLELECTRON ALL
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4 6 0
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0.19000000 0
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#
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Na ALLELECTRON ALL
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5 6 0
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0.24631780 0
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#
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Mg ALLELECTRON ALL
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6 6 0
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0.21094954 0
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#
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Al ALLELECTRON ALL
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6 7 0
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0.45000000 0
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#
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Si ALLELECTRON ALL
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6 8 0
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0.44000000 0
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#
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P ALLELECTRON ALL
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6 9 0
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0.43000000 0
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#
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S ALLELECTRON ALL
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6 10 0
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0.42000000 0
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#
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Cl ALLELECTRON ALL
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6 11 0
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0.41000000 0
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#
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Ar ALLELECTRON ALL
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6 12 0
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0.40000000 0
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#
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K ALLELECTRON ALL
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7 12 0
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0.40000000 0
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#
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Ca ALLELECTRON ALL
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8 12 0
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0.39000000 0
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#
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Sc ALLELECTRON ALL
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8 12 1
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0.38500000 0
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#
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Ti ALLELECTRON ALL
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8 12 2
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0.3800000 0
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#
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V ALLELECTRON ALL
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8 12 3
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0.37500000 0
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#
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Cr ALLELECTRON ALL
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8 12 4
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0.37000000 0
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#
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Mn ALLELECTRON ALL
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8 12 5
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0.36500000 0
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#
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Fe ALLELECTRON ALL
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8 12 6
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0.36000000 0
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#
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Co ALLELECTRON ALL
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8 12 7
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0.35500000 0
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#
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Ni ALLELECTRON ALL
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8 12 8
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0.35000000 0
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#
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Cu ALLELECTRON ALL
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8 12 9
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0.53000000 0
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#
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Zn ALLELECTRON ALL
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8 12 10
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0.34000000 0
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#
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Ga ALLELECTRON ALL
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8 13 10
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0.49000000 0
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#
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Ge ALLELECTRON ALL
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8 14 10
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0.54000000 0
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#
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As ALLELECTRON ALL
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8 15 10
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0.52000000 0
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#
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Se ALLELECTRON ALL
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8 16 10
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0.51000000 0
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#
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Br ALLELECTRON ALL
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8 17 10
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0.50000000 0
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#
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Kr ALLELECTRON ALL
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8 18 10
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0.50000000 0
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#
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I ALLELECTRON ALL
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10 23 20
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0.50000000 0
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#
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