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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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