Sc Pseudopotentials

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Cambridge QMC library

Scandium pseudopotential files

Fig.	Description	Representation	CASINO awfn.data	Further data
1	Dirac-Fock AREP Trail & Needs summary	Tabulated	¤ 3d¹4s² 2D (GS) ¤ 3d²4s¹ 4F ¤ 4s²4p¹ 2P ¤ 4s¹4p² 4P	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	¤ 3d¹4s² 2D (GS) ¤ 3d²4s¹ 4F ¤ 4s²4p¹ 2P ¤ 4s¹4p² 4P	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	¤ 3d¹4s² 2D (GS) ¤ 3d²4s¹ 4F ¤ 4s²4p¹ 2P ¤ 4s¹4p² 4P	Core-Polarization
8	Small Core DF AREP Trail & Needs summary	Tabulated	¤ 3p⁶ 3d¹ 4s² 2D (GS)	Core-Polarization
9	Small Core DF AREP Trail & Needs summary	GAUSSIAN CRYSTAL	-	-

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