Zr Pseudopotentials

line

Cambridge QMC library

Zirconium pseudopotential files

Fig.	Description	Representation	CASINO awfn.data	Further data
1	Dirac-Fock AREP Trail & Needs summary	Tabulated	¤ 4d²5s² 3F (GS) ¤ 4d³5s¹ 5F ¤ 4d⁴ 5D ¤ 4d³5p¹ 5G	Core-Polarization
2	Dirac-Fock AREP Trail & Needs summary	GAUSSIAN CRYSTAL	-	Spin-Orbit Pseudopotential
3	Dirac-Fock AREP Trail & Needs summary	GAMESS	-	-
4	Softer DF AREP Trail & Needs summary	Tabulated	¤ 4d²5s² 3F (GS) ¤ 4d³5s¹ 5F ¤ 4d⁴ 5D ¤ 4d³5p¹ 5G	Core-Polarization

line