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Cambridge QMC library

Titanium pseudopotential files

Fig. Description Representation CASINO
awfn.data		 Further
data
1 Dirac-Fock
AREP
Trail & Needs
summary 		Tabulated ¤ 3d24s2 3F (GS)
¤ 3d34s1 5F
¤ 3d34p1 5G
¤ 3d4 5D
Core-Polarization
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
¤ 3d24s2 3F (GS)
¤ 3d34s1 5F
¤ 3d34p1 5G
¤ 3d4 5D
Core-Polarization
5 Hartree-Fock
Trail & Needs
summary 		GAUSSIAN
CRYSTAL
-
-
6 Hartree-Fock
Trail & Needs
summary 		GAMESS
-
-
7 Softer DF
AREP
Trail & Needs
summary 		Tabulated
¤ 3d24s2 3F (GS)
¤ 3d34s1 5F
¤ 3d34p1 5G
¤ 3d4 5D
Core-Polarization
8 Small Core DF
AREP
Trail & Needs
summary 		Tabulated ¤ 3p6 3d2 4s2 3F (GS)
Core-Polarization
9 Small Core DF
AREP
Trail & Needs
summary 		GAUSSIAN
CRYSTAL
-
-

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