AIMP data

MOLCAS library with Ab Initio Model Potentials (AIMP's): Effective Core Potentials and Embedding Potentials.

Effective Core Potentials: Core AIMP's.

C.1 Cowan-Griffin Relativistic core AIMPs: CG-AIMP:

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 Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

C.2 Non-Relativistic core AIMPs: NR-AIMP:

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 Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

C.3 No-Pair Relativistic Douglas-Kroll core AIMPs: NP-AIMP and DK3-AIMP:

Sc Ti V Cr Mn Fe Co Ni Cu Zn

Y Zr Nb Mo Tc Ru Rh Pd Ag Cd

La Hf Ta W Re Os Ir Pt Au Hg

Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

Embedding Potentials: Embedding AIMP's.

E.1 Elpasolites

ECP: K₂NaGaF₆, Cs₂NaYF₆, Cs₂NaYCl₆, Cs₂NaYBr₆

Cs2LiLuCl6.ECP: Cs₂LiLuCl₆

E.2 Perovskites

ECP: KMgF₃, KZnF₃, KCdF₃, CsCaF₃, CsCaBr₃, CaFeO₃, LaMnO₃, CaMnO₃

Perovskite.ECP: LiSrH₃, CaTiO₃, CaZrO₃, SrTiO₃

E.3 Rocksalt structure oxides and halides

ECP: MgO, CaO, SrO, MnO, CoO, NiO, LiF, NaF, KF, NaCl, KCl

Rocksalt.ECP: LiCl

E.4 Fluorites

ECP: CaF₂, SrF₂, BaF₂, CdF₂

Fluorite.ECP: SrCl₂

E.5 Miscellany

ECP: Cs₂GeF₆, Cs₂ZrCl₆, YVO₄, Al₂O₃, Lu₂O₃, SrB₄O₇

ScBO3.ECP: ScBO₃

LuAlO3.ECP: LuAlO₃

YTiO3.ECP: YTiO₃

E.6 Zeolite related data

Quartz, Dehydrated Na-A zeolite

E.7 Zincblende

CuF, CuCl, CuBr

E.8 Garnets

ECP: Y₃Al₅O₁₂ (YAG), Gd₃Al₅O₁₂(GdAG), Er₃Al₅O₁₂(ErAG), Yb₃Al₅O₁₂(YbAG), Lu₃Al₅O₁₂(LuAG),

Y₃Ga₅O₁₂(YGG), Nd₃Ga₅O₁₂(NdGG), Sm₃Ga₅O₁₂(SmGG), Gd₃Ga₅O₁₂(GdGG), Tb₃Ga₅O₁₂(TbGG),

Dy₃Ga₅O₁₂(DyGG), Ho₃Ga₅O₁₂(HoGG), Yb₃Ga₅O₁₂(YbGG), Lu₃Ga₅O₁₂(LuGG), Mg₃Al₂Si₃O₁₂(Pyrope),

Ca₃Al₂Si₃O₁₂(Grossular), Mn₃Al₂Si₃O₁₂(Spessartine), Fe₃Al₂Si₃O₁₂(Almandine), Ca₃Fe₂Si₃O₁₂(Andradite),

Ca₃Sc₂Si₃O₁₂, Lu₂CaMg₂Si₃O₁₂

Garnets.ECP: Th₂YMg₂Al₃O₁₂, Th₂LuMg₂Al₃O₁₂, Pb₂YMg₂Al₃O₁₂, Pb₂LuMg₂Al₃O₁₂, Zr₂YMg₂Al₃O₁₂,

Zr₂LuMg₂Al₃O₁₂, ThPbYMg₂Al₃O₁₂, ThZrYMg₂Al₃O₁₂, PbZrYMg₂Al₃O₁₂, Th₂YBe₂Al₃O₁₂,

Th₂LuBe₂Al₃O₁₂, Pb₂YBe₂Al₃O₁₂, Pb₂LuBe₂Al₃O₁₂, Zr₂YBe₂Al₃O₁₂, Zr₂LuBe₂Al₃O₁₂,

ThPbYBe₂Al₃O₁₂, ThZrYBe₂Al₃O₁₂, PbZrYBe₂Al₃O₁₂, Th₂AgAl₅O₁₂, Th₂NaAl₅O₁₂,

Th₂LiAl₅O₁₂, Pb₂AgAl₅O₁₂, Pb₂NaAl₅O₁₂, Pb₂LiAl₅O₁₂, Zr₂AgAl₅O₁₂, Zr₂NaAl₅O₁₂,

Zr₂LiAl₅O₁₂, ThPbNaAl₅O₁₂, ThZrNaAl₅O₁₂, PbZrNaAl₅O₁₂, ThYCaAl₅O₁₂,

ThYCdAl₅O₁₂, ThYHgAl₅O₁₂

MOLCAS library with the mass-velocity and Darwin components of the Cowan-Griffin relativistic core AIMP's: CG-AIMP.