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Cambridge QMC library

Zinc pseudopotential files

Fig. Description Representation CASINO
awfn.data
Further
data
1 Dirac-Fock
AREP
Trail & Needs
summary
Tabulated ¤ 3d104s2 1S (GS)
¤ 3d104s14p1 3P
¤ 3d94s24p1 3F
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
¤ 3d104s2 1S (GS)
¤ 3d104s14p1 3P
¤ 3d94s24p1 3F
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
¤ 3d104s2 1S (GS)
¤ 3d104s14p1 3P
¤ 3d94s24p1 3F
Core-Polarization
8 Small Core DF
AREP
Trail & Needs
summary
Tabulated ¤ 3p6 3d10 4s2 1S (GS)
Core-Polarization
9 Small Core DF
AREP
Trail & Needs
summary
GAUSSIAN
CRYSTAL
-
-

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