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Recap on Basis Sets Pablo Ordejon ICMAB-CSIC

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Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range: (r) = 0 for r r c (boundary condition) Energy shift by confinement: shorter r c means higher energy E

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Single- (SZ) and First- in MZ bases

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Shape of the orbitals: r c O 2s orbital r c = 3 a.u. E = 500 meV r c = 4.5 a.u. E = 10 meV

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Shape of the orbitals: r c Fe 3d orbital Fe 4s orbital r c = 6 a.u. E = 400 meV r c = 10 a.u. E = 5 meV

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Energy vs. r c - Molecules H2OH2O

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Energy vs. r c - Solids Bulk Fe

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Second- in DZ bases

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Split Valence Gaussians SZ DZ

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Split Valence SIESTA SZ DZ

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Shape of the orbitals: DZ O 2s orbital E = 10 meV SplitNorm 0.15

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Shape of the orbitals: DZ O 2s orbital E = 500 meV SplitNorm 0.15

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