1. Recap on Basis Sets Pablo Ordejon ICMAB-CSIC

2. 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

3. Single-  (SZ) and First-  in MZ bases

4. 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

5. 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

6. Energy vs. r c - Molecules H2OH2O

7. Energy vs. r c - Solids Bulk Fe

8. Second-  in DZ bases

9. Split Valence Gaussians SZ DZ

10. Split Valence SIESTA SZ DZ

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

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