In the ECP_embedding file at the end of this page, we present a library with Embedding Ab Initio Model Potentials for a number of ionic hosts. They are in MOLCAS format. The references of the individual entries are indicated in the library.
The Embedding AIMP method was proposed in Ref. [1]. All of the Embedding AIMPs have been obtained in Self-Consistent Embedded-Ions Hartree-Fock calculations as proposed in Ref. [2]. The procedures are described in detail in Ref. [3].
List of hosts
E.1. Elpasolites
E.1.1. K2NaGaF6
E.1.2. Cs2NaYCl6
E.1.3. Cs2NaYBr6
E.1.4. Cs2NaYF6
E.1.5. Cs2LiLuCl6 (Cs2LiLuCl6)
E.2. Perovskites
E.2.1. KMgF3
E.2.2. KZnF3
E.2.3. KCdF3
E.2.4. CsCaF3
E.2.5. CsCaBr3
E.2.6. CaFeO3
E.2.7. LaMnO3
E.2.8. CaMnO3
E.3. Rocksalt structure oxides and halides
E.3.1. MgO
E.3.2. CaO
E.3.3. SrO
E.3.4. NiO
E.3.5. LiF
E.3.6. NaF
E.3.7. KF
E.3.8. NaCl
E.3.9. KCl
E.3.10. MnO
E.3.11. CoO
E.4. Fluorites
E.4.1. CaF2 (CaF2)
E.4.2. SrF2 (SrF2)
E.4.3. BaF2 (BaF2)
E.4.5. SrCl2 (SrCl2)
E.5. Miscellany
E.5.1. Cs2GeF6
E.5.2. Cs2ZrCl6
E.5.3. YVO4
E.5.4. Al2O3 D63d(R3c)
E.5.5. SrB4O7 (SrB4O7)
E.5.6. Lu2O3
E.6. Zeolite related data
E.6.1. Quartz
E.6.2. Dehydrated Na-A zeolite
E.7. Zincblende
E.7.1. CuF
E.7.2. CuCl
E.7.3. CuBr
E.8. Garnets
E.8.01. Y3Al5O12 (YAG)
E.8.02. Gd3Al5O12 (GdAG)
E.8.03. Er3Al5O12 (ErAG)
E.8.04. Yb3Al5O12 (YbAG)
E.8.05. Lu3Al5O12 (LuAG)
E.8.06. Y3Ga5O12 (YGG)
E.8.07. Nd3Ga5O12 (NdGG)
E.8.08. Sm3Ga5O12 (SmGG)
E.8.09. Gd3Ga5O12 (GdGG)
E.8.10. Tb3Ga5O12 (TbGG)
E.8.11. Dy3Ga5O12 (DyGG)
E.8.12. Ho3Ga5O12 (HoGG)
E.8.13. Yb3Ga5O12 (YbGG)
E.8.14. Lu3Ga5O12 (LuGG)
E.8.15. Mg3Al2Si3O12 (Pyrope)
E.8.16. Ca3Al2Si3O12 (Grossular)
E.8.17. Mn3Al2Si3O12 (Spessartine)
E.8.18. Fe3Al2Si3O12 (Almandine)
E.8.19. Ca3Fe2Si3O12 (Andradite)
E.8.20. Ca3Sc2Si3O12
E.8.21. Lu2CaMg2Si3O12
E.8.22. Th2YMg2Al3O12
E.8.23. Th2LuMg2Al3O12
E.8.24. Pb2YMg2Al3O12
E.8.25. Pb2LuMg2Al3O12
E.8.26. Zr2YMg2Al3O12
E.8.27. Zr2LuMg2Al3O12
E.8.28. ThPbYMg2Al3O12
E.8.29. ThZrYMg2Al3O12
E.8.30. PbZrYMg2Al3O12
E.8.31. Th2YBe2Al3O12
E.8.32. Th2LuBe2Al3O12
E.8.33. Pb2YBe2Al3O12
E.8.34. Pb2LuBe2Al3O12
E.8.35. Zr2YBe2Al3O12
E.8.36. Zr2LuBe2Al3O12
E.8.37. ThPbYBe2Al3O12
E.8.38. ThZrYBe2Al3O12
E.8.39. PbZrYBe2Al3O12
E.8.40. Th2AgAl5O12
E.8.41. Th2NaAl5O12
E.8.42. Th2LiAl5O12
E.8.43. Pb2AgAl5O12
E.8.44. Pb2NaAl5O12
E.8.45. Pb2LiAl5O12
E.8.46. Zr2AgAl5O12
E.8.47. Zr2NaAl5O12
E.8.48. Zr2LiAl5O12
E.8.49. ThPbNaAl5O12
E.8.50. ThZrNaAl5O12
E.8.51. PbZrNaAl5O12
E.8.52. ThYCaAl5O12
E.8.53. ThYCdAl5O12
E.8.54. ThYHgAl5O12
[1] Z. Barandiarán and L. Seijo. The Ab Initio Model Potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu(+). J. Chem. Phys., 89, 5739 (1988). [http://dx.doi.org/10.1063/1.455549]
[2] L. Seijo and Z. Barandiarán. Ab initio model potential study of local distortions around Cr+ and Cr3+ defects in fluorite. J. Chem. Phys., 94, 8158 (1991). [http://dx.doi.org/10.1063/1.460098]
[3] L. Seijo and Z. Barandiarán. The ab initio model potential method: A common strategy for effective core potential and embedded cluster calculations. In: J. Leszczynski, editor. Computational Chemistry: Reviews of Current Trends, Vol. 4, pp. 55-152. Singapore: World Scientific; 1999. [Full paper]