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Content of the library¤

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The following files are used to build the current library:

Detailed content¤

Basis sets¤

Name Description Atoms
DZV-ALL A double zeta valence basis set for all-electron calculations. H, He
DZV-ALL-BLYP A double zeta valence basis set for all-electron calculations, optimized for BLYP. H
DZV-ALL-PADE A double zeta valence basis set for all-electron calculations, optimized for PADE. H, He, Li, Be
DZV-ALL-PADE-NEW A double zeta valence basis set for all-electron calculations, optimized for PADE. H, He, Li, Be
DZV-GTH A double zeta valence basis set for H and He for GTH pseudopotentials H, He
DZV-GTH-BLYP A double zeta valence basis set for GTH pseudopotentials, optimized for BLYP. H, He, Li, Be
DZV-GTH-BLYP-CONFINED A double zeta valence basis set (CONFINED version for solids) for GTH pseudopotentials, optimized for BLYP. H
DZV-GTH-PADE A double zeta valence basis set for GTH pseudopotentials, optimized for PADE. H, He, Li, Be
DZV-GTH-PADE-CONFINED A double zeta valence basis set (CONFINED version for solids) for GTH pseudopotentials, optimized for PADE. H
DZV-MOLOPT-GTH-AcLnPP1 MOLOPT basis set (double zeta) to explore Lanthanide chemistry in complex environments, optimized for PBE. La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu
DZV-MOLOPT-SR-GTH A double zeta valence MOLOPT basis set, for solids (short-range) and GTH pseudopotentials Ce
DZVP-ALL A double zeta valence (+ 1 set of polarization) basis set for all-electron calculations. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Cu
DZVP-ALL-BLYP A double zeta valence (+ 1 set of polarization) basis set for all-electron calculations, optimized for BLYP. H
DZVP-ALL-PADE A double zeta valence (+ 1 set of polarization) basis set for all-electron calculations, optimized for PADE. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar
DZVP-ALL-PADE-NEW A double zeta valence (+ 1 set of polarization) basis set for all-electron calculations, optimized for PADE. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar
DZVP-GTH A double zeta valence (+ 1 set of polarization) basis set for GTH pseudopotentials H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, W
DZVP-GTH-BLYP A double zeta valence (+ 1 set of polarization) basis set for GTH pseudopotentials, optimized for BLYP. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K
DZVP-GTH-BLYP-CONFINED A double zeta valence (+ 1 set of polarization) basis set (CONFINED version for solids) for GTH pseudopotentials, optimized for BLYP. H, O, Al, Si, K
DZVP-GTH-PADE A double zeta valence (+ 1 set of polarization) basis set for GTH pseudopotentials, optimized for PADE. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K
DZVP-GTH-PADE-CONFINED A double zeta valence (+ 1 set of polarization) basis set (CONFINED version for solids) for GTH pseudopotentials, optimized for PADE. H, C, O, Al, Si, K
DZVP-MOLOPT-GGA-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the PBE functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
DZVP-MOLOPT-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, for gas and condensed phase and GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl, Cu, Br, U
DZVP-MOLOPT-GTH-AcLnPP1 MOLOPT basis set (double zeta+polarization) to explore Actinide chemistry in complex environments, optimized for PBE. Ac, Th, Pa, U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr
DZVP-MOLOPT-HYB-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the PBE0 functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
DZVP-MOLOPT-MGGA-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the SCAN functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
DZVP-MOLOPT-PBE-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the PBE functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
DZVP-MOLOPT-PBE0-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the PBE0 functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
DZVP-MOLOPT-SCAN-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the SCAN functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
DZVP-MOLOPT-SR-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, for solids (short-range) and GTH pseudopotentials H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
DZVP-MONTREAL-ALL A double zeta valence (+ 1 set of polarization) basis set for all-electron calculations. Li, Na
DZVPd-MOLOPT-SR-GTH A double zeta valence (+ 1 set polarization) MOLOPT basis set, for solids (short-range) and GTH pseudopotentials Na, Mg
FIT10 An auxiliary minimal basis set [5s4p1d|5s4p1d] for K-Ga, Rb-In, Cs-Ba and Hf-Tl with ADMM K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl
FIT11 An auxiliary minimal basis set [5s5p1d|5s5p1d] for K-Ga, Rb-In, Cs-Ba and Hf-Tl with ADMM K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl
FIT12 An auxiliary minimal basis set [4s3p4d1f|4s3p4d1f] for Sc-Ga, Y-In and Hf-Tl with ADMM Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl
FIT13 An auxiliary minimal basis set [4s4p4d1f|4s4p4d1f] for some transition metals with ADMM Sc, Ti, V, Cr, Mn, Fe, Ni, Ga, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, In, Hf, Ta, W, Re, Os, Ir, Pt, Tl
FIT3 An auxiliary minimal basis set [3s3p|3s3p] for H-F, Na-Cl and Br with ADMM H, He, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, Br
FIT4 An auxiliary minimal basis set [4s|4s] for lithium with ADMM Li
FIT4-SR An auxiliary minimal basis set [4s|4s] for lithium with ADMMf for solid (short-range) Li
FIT5 An auxiliary minimal basis set basis set for ADMM Li
FIT5-SR An auxiliary minimal basis set [4s1p|4s1p] (FIT4 with polarization) for lithium with ADMM for solid (short-range) Li
FIT6 An auxiliary minimal basis set [3s3p|3s3p] for Ge-Br, Sn-I and Pb-At (plus Ca) with ADMM Al, Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, At
FIT7 An auxiliary minimal basis set [3s3p1d|3s3p1d] (FIT6 with polarization) for Ge-Br, Sn-I and Pb-At (plus Al, K, Ca, Rb, Cs) with ADMM Al, K, Ca, Ge, As, Se, Br, Rb, Sn, Sb, Te, I, Cs, Pb, Bi, Po, At
FIT8 An auxiliary minimal basis set [4s3p1d|4s3p1d] (FIT7 with polarization) for K, Ca, Rb, Sr, Cs, Ba (plus Ca) with ADMM Al, K, Ca, Rb, Sr, Cs, Ba
FIT9 An auxiliary minimal basis set [4s4p1d|4s4p1d] for Ge-Br, Sn-I and Pb-At (plus Al, K, Ca, Cu, Zn, Ag, Cd, Au, Hg, Rb, Cs, Ba) with ADMM O, Al, K, Ca, Cu, Zn, Ga, Ge, As, Se, Br, Rb, Sr, Ag, Cd, In, Sn, Sb, Te, I, Cs, Ba, Au, Hg, Tl, Pb, Bi, Po, At
QZV2P-GTH A quadruple zeta valence (+ 2 set of polarization) basis set for GTH pseudopotentials H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar
QZV3P-GTH A quadruple zeta valence (+ 3 set of polarization) basis set for GTH pseudopotentials H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar
QZVPP-MOLOPT-GGA-GTH A MOLOPT basis set based on def-qzvpp, optimized for the small-core GTH pseudopotentials, the PBE functional, and the GAPW method (UZH). Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
QZVPP-MOLOPT-GGA-ae A MOLOPT basis set based on def-qzvpp, optimized for all-electron calculations, the PBE functional, and the GAPW method (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr
QZVPP-MOLOPT-PBE-GTH A MOLOPT basis set based on def-qzvpp, optimized for the small-core GTH pseudopotentials, the PBE functional, and the GAPW method (UZH). Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
QZVPP-MOLOPT-PBE-ae A MOLOPT basis set based on def-qzvpp, optimized for all-electron calculations, the PBE functional, and the GAPW method (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr
SVP-MOLOPT-GGA-GTH A MOLOPT basis set based on def-svp, optimized for small-core GTH pseudopotentials, the PBE functional, and the GAPW method (UZH). Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
SVP-MOLOPT-GGA-ae A MOLOPT basis set based on def-svp, optimized for all-electron calculations, the PBE functional, and the GAPW method (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr
SVP-MOLOPT-PBE-GTH A MOLOPT basis set based on def-svp, optimized for small-core GTH pseudopotentials, the PBE functional, and the GAPW method (UZH). Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
SVP-MOLOPT-PBE-ae A MOLOPT basis set based on def-svp, optimized for all-electron calculations, the PBE functional, and the GAPW method (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr
SZV-GTH A single zeta valence basis set for GTH pseudopotentials H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar
SZV-MOLOPT-GTH A single zeta valence MOLOPT basis set, for gas and condensed phase and GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl, Cu, Br
SZV-MOLOPT-SR-GTH A single zeta valence MOLOPT basis set, for solids (short-range) and GTH pseudopotentials H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
SZVP-MOLOPT-SR-GTH A single zeta valence (+ 1 set polarization) MOLOPT basis set, for solids (short-range) and GTH pseudopotentials Rh
TZV-ALL-PADE A triple zeta valence basis set for all-electron calculations, optimized for PADE. H, He
TZV2P-GTH A triple zeta valence (+ 2 set of polarization) basis set for GTH pseudopotentials H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar
TZV2P-MOLOPT-GGA-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the PBE functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZV2P-MOLOPT-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set, for gas and condensed phase and GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl, Br
TZV2P-MOLOPT-HYB-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set optimized for the GTH pseudopotentials and the PBE0 functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZV2P-MOLOPT-MGGA-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the SCAN functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZV2P-MOLOPT-PBE-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the PBE functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZV2P-MOLOPT-PBE0-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set optimized for the GTH pseudopotentials and the PBE0 functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZV2P-MOLOPT-SCAN-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the SCAN functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZV2P-MOLOPT-SR-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set, for solids (short-range) and GTH pseudopotentials Li, Be, B, Mg, Al, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At
TZV2PX-MOLOPT-GTH A triple zeta valence (+ 2 sets polarization and 1f) MOLOPT basis set, for gas and condensed phase and GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl, Br
TZV2Pd-MOLOPT-SR-GTH A triple zeta valence (+ 2 sets polarization) MOLOPT basis set, for solids (short-range) and GTH pseudopotentials Na, Mg
TZVP-ALL A triple zeta valence (+ 1 set of polarization) basis set for all-electron calculations. Cu
TZVP-ALL-BLYP A triple zeta valence (+ 1 set of polarization) basis set for all-electron calculations, optimized for BLYP. O, F
TZVP-ALL-PADE A triple zeta valence (+ 1 set of polarization) basis set for all-electron calculations, optimized for PADE. H, He, B, C, N, O, F, Ne, Al, Si, P, S, Cl, Ar
TZVP-GTH A triple zeta valence (+ 1 set of polarization) basis set for GTH pseudopotentials H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar
TZVP-MOLOPT-GGA-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, optimized or the GTH pseudopotentials and the PBE functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZVP-MOLOPT-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, for gas and condensed phase and GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl, Br
TZVP-MOLOPT-HYB-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the PBE0 functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZVP-MOLOPT-MGGA-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the SCAN functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZVP-MOLOPT-PBE-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, optimized or the GTH pseudopotentials and the PBE functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZVP-MOLOPT-PBE0-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the PBE0 functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZVP-MOLOPT-SCAN-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, optimized for the GTH pseudopotentials and the SCAN functional (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZVP-MOLOPT-SR-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, for solids (short-range) and GTH pseudopotentials Li, Be, B, Mg, Al, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At
TZVPP-MOLOPT-GGA-GTH A MOLOPT basis set based on def-tzvpp, optimized for small-core GTH pseudopotentials, the PBE functional, and the GAPW method (UZH). Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZVPP-MOLOPT-GGA-ae A MOLOPT basis set based on def-tzvpp, optimized for all-electron calculations, the PBE functional, and the GAPW method (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr
TZVPP-MOLOPT-PBE-GTH A MOLOPT basis set based on def-tzvpp, optimized for small-core GTH pseudopotentials, the PBE functional, and the GAPW method (UZH). Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
TZVPP-MOLOPT-PBE-ae A MOLOPT basis set based on def-tzvpp, optimized for all-electron calculations, the PBE functional, and the GAPW method (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr
TZVPd-MOLOPT-SR-GTH A triple zeta valence (+ 1 set polarization) MOLOPT basis set, for solids (short-range) and GTH pseudopotentials Na, Mg
admm-dz An auxiliary double zeta basis set for ADMM H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
admm-dzp An auxiliary double zeta basis set for ADMM H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
admm-tz2p An auxiliary triple zeta (+ 2 set polarization) basis set for ADMM H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
admm-tzp An auxiliary triple zeta (+ 1 set polarization) basis set for ADMM H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
aug-DZVP-GTH An augmented double zeta valence (+ 1 set of polarization) basis set for GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl
aug-FIT3 An auxiliary minimal basis set [4s4p|4s4p] (with extra diffuses) for H-F, Na-Cl and Br with ADMM H, C, N, O, F, Si, P, S, Cl
aug-QZV2P-GTH An augmented quadruple zeta valence (+ 2 sets of polarization) basis set for GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl
aug-QZV3P-GTH An augmented quadruple zeta valence (+ 3 sets of polarization) basis set for GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl
aug-TZV2P-GTH An augmented triple zeta valence (+ 2 sets of polarization) basis set for GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl
aug-TZVP-GTH An augmented triple zeta valence (+ 1 set of polarization) basis set for GTH pseudopotentials H, C, N, O, F, Si, P, S, Cl
aug-cFIT3 An auxiliary minimal basis set [4s4p|3s3p] (with extra diffuse and contracted) for H-F, Na-Cl and Br with ADMM H, C, N, O, F, Si, P, S, Cl
aug-cpFIT3 An auxiliary minimal basis set [4s4p1d|3s3p1d] (with extra diffuses and polarization, contracted) for H-F, Na-Cl and Br with ADMM H, C, N, O, F, Si, P, S, Cl
aug-pFIT3 An auxiliary minimal basis set [4s4p1d|4s4p1d] (with extra diffuses and polarization) for H-F, Na-Cl and Br with ADMM H, C, N, O, F, Si, P, S, Cl
cFIT10 An auxiliary minimal basis set [9s4p1d|3s2p1d] for K-Ga, Rb-In, Cs-Ba and Hf-Tl with ADMM K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl
cFIT11 An auxiliary minimal basis set [9s5p1d|3s2p1d] for K-Ga, Rb-In, Cs-Ba and Hf-Tl with ADMM K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl
cFIT12 An auxiliary minimal basis set [4s3p4d1f|2s2p2d1f] for Sc-Ga, Y-In and Hf-Tl with ADMM Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl
cFIT13 An auxiliary minimal basis set [4s4p4d1f|2s2p2d1f] for some transition metals with ADMM Sc, Ti, V, Cr, Mn, Fe, Ni, Ga, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, In, Hf, Ta, W, Re, Os, Ir, Pt, Tl
cFIT3 An auxiliary minimal basis set [3s3p|2s2p] (contracted) for H-F, Na-Cl and Br with ADMM H, He, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, Br
cFIT4 An auxiliary minimal basis set [7s|3s] for lithium with ADMM Li
cFIT4-SR An auxiliary minimal basis set [7s|3s] for lithium with ADMM for solid (short-range) Li
cFIT5 An auxiliary minimal basis set [7s1p|3s1p] (cFIT4 with polarization) for lithium int ADMM Li
cFIT5-SR An auxiliary minimal basis set [7s1p|3s1p] (cFIT4 with polarization) for lithium with ADMM for solid (short-range) Li
cFIT6 An auxiliary minimal basis set [3s3p|2s2p] (contraction of FIT6) for Ge-Br, Sn-I and Pb-At (plus Ca) with ADMM Al, Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, At
cFIT7 An auxiliary minimal basis set [3s3p1d|2s2p1d] (cFIT6 with polarization) for Ge-Br, Sn-I and Pb-At (plus Al, K, Ca, Rb, Cs) with ADMM Al, K, Ca, Ge, As, Se, Br, Rb, Sn, Sb, Te, I, Cs, Pb, Bi, Po, At
cFIT8 An auxiliary minimal basis set [7s3p1d|3s2p1d] (cFIT7 with polarization) for K, Ca, Rb, Sr, Cs, Ba (plus Ca) with ADMM Al, K, Ca, Rb, Sr, Cs, Ba
cFIT9 An auxiliary minimal basis set [4s4p1d|2s2p1d] for Ge-Br, Sn-I and Pb-At (plus Al, K, Ca, Cu, Zn, Ag, Cd, Au, Hg, Rb, Cs, Ba) with ADMM Al, K, Ca, Cu, Zn, Ga, Ge, As, Se, Br, Rb, Sr, Ag, Cd, In, Sn, Sb, Te, I, Cs, Ba, Au, Hg, Tl, Pb, Bi, Po, At
cpFIT3 An auxiliary minimal basis set [3s3p1d|2s2p1d] (with polarization and contracted) for H-F, Na-Cl and Br with ADMM H, He, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, Br
pFIT3 An auxiliary minimal basis set [3s3p1d|3s3p1d] (with polarization) for H-F, Na-Cl and Br with ADMM H, He, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, Br

Pseudopotentials¤

Name Description Atoms
ALL All-electron pseudopotentials (UZH) H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr
GTH-BLYP GTH pseudopotentials, optimized for BLYP. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Mo, Ru, Rh, Pd, Ag, In, Sb, Te, I, Xe, Cs, Ba, Ce, Gd, W, Au, Pb, Bi
GTH-BP GTH pseudopotentials, optimized for BP. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Zr, Ru, Te, Cs, Au
GTH-GGA GTH pseudopotentials, optimized for PBE (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
GTH-HCTH120 GTH pseudopotentials, optimized for HCTH. H, C, N, O, F, P, Ar
GTH-HCTH407 GTH pseudopotentials, optimized for HCTH. H, C, N, O
GTH-HYB GTH pseudopotentials, optimized for PBE0 (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
GTH-LDA GTH pseudopotentials, optimized for PADE. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
GTH-MGGA GTH pseudopotentials, optimized for SCAN (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
GTH-OLYP GTH pseudopotentials, optimized for OLYP. H, B, C, N, O, F, P, S, Cl
GTH-PADE GTH pseudopotentials, optimized for PADE. H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
GTH-PBE GTH pseudopotentials, optimized for PBE (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
GTH-PBE-AcLnPP1 GTH pseudopotentials to explore Lanthanide and Actinide chemistry in complex environments, optimized for PBE. La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Ac, Th, Pa, U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr
GTH-PBE0 GTH pseudopotentials, optimized for PBE0 (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn
GTH-SCAN GTH pseudopotentials, optimized for SCAN (UZH). H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn