O Pseudopotentials

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Cambridge QMC library

Oxygen pseudopotential files

Fig.	Description	Representation	CASINO awfn.data	Further data
1	Dirac-Fock AREP Trail & Needs summary	Tabulated	¤ 2s²2p⁴ 3P (GS) ¤ 2s²2p³3d¹ 5D ¤ 2s¹2p⁵ 3P	Core-Polarization
2	Dirac-Fock AREP Trail & Needs summary	GAUSSIAN CRYSTAL	-	Spin-Orbit Pseudopotential Gaussian basis (GAUSSIAN) Gaussian basis (CRYSTAL)
3	Dirac-Fock AREP Trail & Needs summary	GAMESS	-	-
4	Hartree-Fock Trail & Needs summary	Tabulated	¤ 2s²2p⁴ 3P (GS) ¤ 2s²2p³3d¹ 5D ¤ 2s¹2p⁵ 3P	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	¤ 2s²2p⁴ 3P (GS) ¤ 2s²2p³3d¹ 5D ¤ 2s¹2p⁵ 3P	Core-Polarization

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