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Cambridge QMC library

Iron pseudopotential files

Fig. Description Representation CASINO
awfn.data		 Further
data
1 Dirac-Fock
AREP
Trail & Needs
summary 		Tabulated ¤ 3d64s2 5D (GS)
¤ 3d74s1 5F
¤ 3d74p1 5G
¤ 3d8 3F
-
2 Dirac-Fock
AREP
Trail & Needs
summary 		GAUSSIAN
CRYSTAL
-
 Spin-Orbit
Pseudopotential
3 Dirac-Fock
AREP
Trail & Needs
summary 		GAMESS
-
-
4 Hartree-Fock
Trail & Needs
summary 		Tabulated
¤ 3d64s2 5D (GS)
¤ 3d74s1 5F
¤ 3d74p1 5G
¤ 3d8 3F
-
5 Hartree-Fock
Trail & Needs
summary 		GAUSSIAN
CRYSTAL
-
-
6 Hartree-Fock
Trail & Needs
summary 		GAMESS
-
-
7 Softer DF
AREP
Trail & Needs
summary 		Tabulated
¤ 3d64s2 5D (GS)
¤ 3d74s1 5F
¤ 3d74p1 5G
¤ 3d8 3F
-
8 Small Core DF
AREP
Trail & Needs
summary 		Tabulated ¤ 3p6 3d6 4s2 5D (GS)
-
9 Small Core DF
AREP
Trail & Needs
summary 		GAUSSIAN
CRYSTAL
-
-

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