├── .github └── workflows │ └── ci.yml ├── .gitignore ├── Cargo.toml ├── LICENSE ├── README.md ├── Rustdoc command.txt ├── basis-set-pool ├── 6-31+G* │ ├── Al.json │ ├── Ar.json │ ├── B.json │ ├── Be.json │ ├── C.json │ ├── Cl.json │ ├── F.json │ ├── H.json │ ├── He.json │ ├── Li.json │ ├── Mg.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── O.json │ ├── P.json │ ├── S.json │ └── Si.json ├── 6-311++G_3df_3pd │ ├── Al.json │ ├── Ar.json │ ├── B.json │ ├── Be.json │ ├── C.json │ ├── Cl.json │ ├── F.json │ ├── H.json │ ├── Li.json │ ├── Mg.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── O.json │ ├── P.json │ ├── S.json │ └── Si.json ├── 6-311+G2dp │ ├── H.json │ ├── He.json │ └── total.json ├── 6-311G**-RIFIT │ ├── Al.json │ ├── Ar.json │ ├── B.json │ ├── Be.json │ ├── C.json │ ├── Cl.json │ ├── F.json │ ├── H.json │ ├── He.json │ ├── Li.json │ ├── Mg.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── O.json │ ├── P.json │ ├── S.json │ └── Si.json ├── 6-311G** │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cl.json │ ├── F.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── I.json │ ├── K.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Se.json │ └── Si.json ├── 6-311G* │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cl.json │ ├── F.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── I.json │ ├── K.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Se.json │ └── Si.json ├── 6-311Gp │ ├── H.json │ ├── He.json │ └── total.json ├── 6-31G**-RIFIT │ ├── Al.json │ ├── Ar.json │ ├── B.json │ ├── Be.json │ ├── C.json │ ├── Cl.json │ ├── F.json │ ├── H.json │ ├── He.json │ ├── Li.json │ ├── Mg.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── O.json │ ├── P.json │ ├── S.json │ └── Si.json ├── 6-31G* │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── K.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── 6-31G │ ├── H.json │ ├── He.json │ ├── N.json │ ├── N.json.bak │ └── total.json ├── LANL2DZ │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── NUll.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── LANL2DZdp │ ├── As.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── F.json │ ├── Ge.json │ ├── H.json │ ├── I.json │ ├── N.json │ ├── O.json │ ├── P.json │ ├── Pb.json │ ├── S.json │ ├── Sb.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ └── Te.json ├── LANL2TZ(f) │ ├── Ag.json │ ├── Au.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── Fe.json │ ├── Hf.json │ ├── Ir.json │ ├── La.json │ ├── Mn.json │ ├── Mo.json │ ├── Nb.json │ ├── Ni.json │ ├── Os.json │ ├── Pd.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Ru.json │ ├── Sc.json │ ├── Ta.json │ ├── Tc.json │ ├── Ti.json │ ├── V.json │ ├── W.json │ ├── Y.json │ └── Zr.json ├── LANL2TZ+ │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── Fe.json │ ├── Mn.json │ ├── Ni.json │ ├── Sc.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── LANL2TZ │ ├── Ag.json │ ├── Au.json │ ├── Cd.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── Fe.json │ ├── Hf.json │ ├── Hg.json │ ├── Ir.json │ ├── La.json │ ├── Mn.json │ ├── Mo.json │ ├── Nb.json │ ├── Ni.json │ ├── Os.json │ ├── Pd.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Ru.json │ ├── Sc.json │ ├── Ta.json │ ├── Tc.json │ ├── Ti.json │ ├── V.json │ ├── W.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── STO-3G │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── I.json │ ├── In.json │ ├── K.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── Pd.json │ ├── Rb.json │ ├── Rh.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── V.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── aug-cc-pV5Z-PP │ ├── Ag.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── Bi.json │ ├── Br.json │ ├── Cd.json │ ├── Cu.json │ ├── Ga.json │ ├── Ge.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── Kr.json │ ├── Mo.json │ ├── Nb.json │ ├── Os.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── Sb.json │ ├── Se.json │ ├── Sn.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Tl.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── aug-cc-pV5Z │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── aug-cc-pVDZ-PP │ ├── Ag.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── Bi.json │ ├── Br.json │ ├── Cd.json │ ├── Cu.json │ ├── Ga.json │ ├── Ge.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── Kr.json │ ├── Mo.json │ ├── Nb.json │ ├── Os.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── Sb.json │ ├── Se.json │ ├── Sn.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Tl.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── aug-cc-pVDZ │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── aug-cc-pVQZ-PP │ ├── Ag.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── Bi.json │ ├── Br.json │ ├── Cd.json │ ├── Cu.json │ ├── Ga.json │ ├── Ge.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── Kr.json │ ├── Mo.json │ ├── Nb.json │ ├── Os.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── Sb.json │ ├── Se.json │ ├── Sn.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Tl.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── aug-cc-pVQZ-RIFIT │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── aug-cc-pVQZ │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── aug-cc-pVTZ-OPTRI │ ├── Al.json │ ├── Ar.json │ ├── B.json │ ├── C.json │ ├── Cl.json │ ├── F.json │ ├── H.json │ ├── He.json │ ├── N.json │ ├── Ne.json │ ├── O.json │ ├── P.json │ ├── S.json │ └── Si.json ├── aug-cc-pVTZ-PP │ ├── Ag.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── Bi.json │ ├── Br.json │ ├── Cd.json │ ├── Cu.json │ ├── Ga.json │ ├── Ge.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── Kr.json │ ├── Mo.json │ ├── Nb.json │ ├── Os.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── Sb.json │ ├── Se.json │ ├── Sn.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Tl.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── aug-cc-pVTZ-RIFIT │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── aug-cc-pVTZ │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── cc-pV5Z-PP │ ├── Ag.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── Bi.json │ ├── Br.json │ ├── Cd.json │ ├── Cu.json │ ├── Ga.json │ ├── Ge.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── Kr.json │ ├── Mo.json │ ├── Nb.json │ ├── Os.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── Sb.json │ ├── Se.json │ ├── Sn.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Tl.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── cc-pV5Z-RIFIT │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── cc-pV5Z │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── cc-pVDZ-PP │ ├── Ag.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── Bi.json │ ├── Br.json │ ├── Cd.json │ ├── Cu.json │ ├── Ga.json │ ├── Ge.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── Kr.json │ ├── Mo.json │ ├── Nb.json │ ├── Os.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── Sb.json │ ├── Se.json │ ├── Sn.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Tl.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── cc-pVDZ │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── cc-pVQZ-PP │ ├── Ag.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── Bi.json │ ├── Br.json │ ├── Cd.json │ ├── Cu.json │ ├── Ga.json │ ├── Ge.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── Kr.json │ ├── Mo.json │ ├── Nb.json │ ├── Os.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── Sb.json │ ├── Se.json │ ├── Sn.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Tl.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── cc-pVQZ-RIFIT │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── cc-pVQZ │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── cc-pVTZ-PP │ ├── Ag.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── Bi.json │ ├── Br.json │ ├── Cd.json │ ├── Cu.json │ ├── Ga.json │ ├── Ge.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── Kr.json │ ├── Mo.json │ ├── Nb.json │ ├── Os.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── Sb.json │ ├── Se.json │ ├── Sn.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Tl.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── cc-pVTZ-RIFIT │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── cc-pVTZ │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── H.json.bak │ ├── He.json │ ├── He.json.bak │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── N.json.orig │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── cc-pvdz-rifit │ ├── C.json │ └── O.json ├── def2-QZVP │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── NUll.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-QZVPD │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-QZVPP-RIFIT │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-QZVPP │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── NUll.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-QZVPPD-RIFIT │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-QZVPPD │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-SV(P)-JKFIT │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── NUll.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-SV(P) │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── NUll.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-SVP-JKFIT │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── B.json │ ├── Be.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── K.json │ ├── Kr.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── N.json │ ├── Na.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── P.json │ ├── S.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Ti.json │ ├── V.json │ └── Zn.json ├── def2-SVP-RIFIT │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-SVP │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── NUll.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-SVPD-RIFIT │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-SVPD │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-TZVP-RIFIT │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-TZVP │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── NUll.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-TZVPD │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-TZVPP │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── NUll.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── def2-TZVPPD │ ├── Ag.json │ ├── Al.json │ ├── Ar.json │ ├── As.json │ ├── At.json │ ├── Au.json │ ├── B.json │ ├── Ba.json │ ├── Be.json │ ├── Bi.json │ ├── Br.json │ ├── C.json │ ├── Ca.json │ ├── Cd.json │ ├── Cl.json │ ├── Co.json │ ├── Cr.json │ ├── Cs.json │ ├── Cu.json │ ├── F.json │ ├── Fe.json │ ├── Ga.json │ ├── Ge.json │ ├── H.json │ ├── He.json │ ├── Hf.json │ ├── Hg.json │ ├── I.json │ ├── In.json │ ├── Ir.json │ ├── K.json │ ├── Kr.json │ ├── La.json │ ├── Li.json │ ├── Mg.json │ ├── Mn.json │ ├── Mo.json │ ├── N.json │ ├── Na.json │ ├── Nb.json │ ├── Ne.json │ ├── Ni.json │ ├── O.json │ ├── Os.json │ ├── P.json │ ├── Pb.json │ ├── Pd.json │ ├── Po.json │ ├── Pt.json │ ├── Rb.json │ ├── Re.json │ ├── Rh.json │ ├── Rn.json │ ├── Ru.json │ ├── S.json │ ├── Sb.json │ ├── Sc.json │ ├── Se.json │ ├── Si.json │ ├── Sn.json │ ├── Sr.json │ ├── Ta.json │ ├── Tc.json │ ├── Te.json │ ├── Ti.json │ ├── Tl.json │ ├── V.json │ ├── W.json │ ├── Xe.json │ ├── Y.json │ ├── Zn.json │ └── Zr.json ├── msto-3g │ ├── H.json │ ├── He.json │ └── test ├── sto-3g-debug │ ├── H.json │ ├── He.json │ ├── He.json.BSE │ ├── He.json.Szabo │ ├── N.json │ └── total.json └── sto-3g │ ├── H.json │ ├── He.json │ ├── He.json.BSE │ ├── He.json.Szabo │ ├── N.json │ └── total.json ├── benches └── bench_tensors.rs ├── ctrl.in.toml ├── examples ├── CO │ ├── ISDF │ │ ├── cc-pVDZ-RIFIT │ │ │ ├── C.json │ │ │ └── O.json │ │ ├── cc-pVDZ │ │ │ ├── C.json │ │ │ └── O.json │ │ ├── ctrl.in │ │ ├── external_2_0_a.json │ │ └── mod.rs │ ├── external_2_0_a.json │ └── mod.rs ├── Cu2 │ ├── HF_SAD │ │ ├── ctrl.in │ │ ├── hf_sad.py │ │ └── init_guess.chk │ └── R5DFT │ │ └── ctrl.in ├── H2 │ ├── FCIQMC-Dump │ │ └── ctrl.in │ ├── HF-stable │ │ ├── ctrl.in │ │ ├── ctrl.in.json │ │ ├── ctrl.in.noiter │ │ ├── ctrl.in.toml │ │ ├── ctrl.in.uhf │ │ ├── stab.chk │ │ └── stab.py │ ├── HF-wfn │ │ ├── ctrl.in │ │ └── wf_in_real_space.txt │ ├── MP2 │ │ ├── ctrl.in.json │ │ ├── ctrl.in.toml │ │ └── mp2.py │ ├── RPA │ │ ├── ctrl.in.json │ │ ├── ctrl.in.toml │ │ └── rpa.py │ └── X3LYP │ │ ├── .ipynb_checkpoints │ │ └── DFT-checkpoint.ipynb │ │ ├── cc-pVQZ │ │ └── H.json │ │ ├── ctrl.in.json │ │ ├── ctrl.in.toml │ │ └── x3lypg.py ├── H2anion │ ├── MP2 │ │ ├── cc-pVDZ │ │ │ └── H.json │ │ ├── ctrl.in.json │ │ ├── ctrl.in.toml │ │ └── mp2.py │ ├── RPA │ │ ├── cc-pVDZ │ │ │ └── H.json │ │ ├── ctrl.in.json │ │ ├── ctrl.in.toml │ │ └── rpa.py │ └── X3LYP │ │ ├── .ipynb_checkpoints │ │ └── DFT-checkpoint.ipynb │ │ ├── DFT.ipynb │ │ ├── ctrl.in.json │ │ ├── ctrl.in.toml │ │ ├── svwn.py │ │ ├── x3lyp.out │ │ └── x3lypg.py ├── NH3 │ ├── MP2 │ │ ├── .ipynb_checkpoints │ │ │ └── DFT-checkpoint.ipynb │ │ ├── cc-pVDZ │ │ │ ├── H.json │ │ │ └── N.json │ │ ├── cc-pVQZ │ │ │ ├── H.json │ │ │ └── N.json │ │ ├── ctrl.in.json │ │ ├── ctrl.in.toml │ │ ├── def2-SV(P)-JKFIT │ │ │ ├── H.json │ │ │ └── N.json │ │ └── mp2.py │ ├── RIHF │ │ ├── ctrl.in │ │ ├── init_guess.chk │ │ ├── ri3fn_from_pyscf.ipynb │ │ └── ri3fn_from_pyscf.py │ ├── RPA │ │ ├── .ipynb_checkpoints │ │ │ └── DFT-checkpoint.ipynb │ │ ├── ctrl.in │ │ └── rpa.py │ ├── X3LYP │ │ ├── cc-pVDZ │ │ │ ├── H.json │ │ │ └── N.json │ │ ├── ctrl.in.json │ │ ├── ctrl.in.rihf │ │ ├── ctrl.in.toml │ │ └── x3lypg.py │ └── ZRPS │ │ └── ctrl.in ├── NH3anion │ └── scsRPA │ │ ├── cc-pVDZ │ │ ├── H.json │ │ └── N.json │ │ ├── ctrl.in │ │ └── def2-SV(P)-JKFIT │ │ ├── H.json │ │ └── N.json ├── PEN │ ├── RIHF │ │ ├── init_guess.chk │ │ ├── pen.log.48 │ │ ├── pen.log.hf.24 │ │ ├── pyscf.log.48 │ │ ├── pyscf.log.hf.24 │ │ ├── restart.chk │ │ ├── rihf_pen.py │ │ └── rihf_pen.pyscf.log │ ├── X3LYP │ │ ├── ctrl.in │ │ ├── gaussian_result │ │ │ ├── pen_00.gjf │ │ │ └── pen_00.log │ │ ├── pen.log.24 │ │ ├── pen.log.24.grids │ │ ├── pen.log.24.new │ │ ├── pen.log.24.new.2 │ │ ├── pen.log.pyscf.24 │ │ ├── pen.log.pyscf.24.03 │ │ └── x3lypg.py │ └── pen.xyz └── RIHF-NH3-dimer │ ├── ctrl.in │ └── ri3fn_from_pyscf.py ├── figures ├── REST电子结构程序1.png ├── REST电子结构程序2.png ├── REST电子结构程序3.png ├── REST电子结构程序4.png ├── REST电子结构程序5-2.png ├── REST电子结构程序5.png ├── REST电子结构程序6-2.png └── REST电子结构程序6.png ├── katex.html ├── src ├── .gitignore ├── basis_io │ ├── basis_list.rs │ ├── bse_downloader.rs │ ├── ecp │ │ └── mod.rs │ ├── etb.rs │ └── mod.rs ├── check_norm │ ├── force_state_occupation.rs │ └── mod.rs ├── constants │ ├── c2s.rs │ ├── cartesian_gto.rs │ ├── mod.rs │ └── vsap.rs ├── ctrl_io │ ├── mod.rs │ └── pyrest_ctrl_io.rs ├── dft │ ├── deep_learning │ │ └── mod.rs │ ├── gen_grids │ │ ├── atom.rs │ │ ├── atom_old.rs │ │ ├── becke_partitioning.rs │ │ ├── becke_partitioning_old.rs │ │ ├── bragg.rs │ │ ├── bse.rs │ │ ├── comparison.rs │ │ ├── lebedev.rs │ │ ├── lebedev_old.rs │ │ ├── mod.rs │ │ ├── parameters.rs │ │ ├── prune.rs │ │ ├── python.rs │ │ ├── radial.rs │ │ ├── radial_old.rs │ │ └── tables │ │ │ ├── README.md │ │ │ ├── coordinates.rs │ │ │ ├── generate.py │ │ │ ├── lebedev_003.txt │ │ │ ├── lebedev_005.txt │ │ │ ├── lebedev_007.txt │ │ │ ├── lebedev_009.txt │ │ │ ├── lebedev_011.txt │ │ │ ├── lebedev_013.txt │ │ │ ├── lebedev_015.txt │ │ │ ├── lebedev_017.txt │ │ │ ├── lebedev_019.txt │ │ │ ├── lebedev_021.txt │ │ │ ├── lebedev_023.txt │ │ │ ├── lebedev_025.txt │ │ │ ├── lebedev_027.txt │ │ │ ├── lebedev_029.txt │ │ │ ├── lebedev_031.txt │ │ │ ├── lebedev_035.txt │ │ │ ├── lebedev_041.txt │ │ │ ├── lebedev_047.txt │ │ │ ├── lebedev_053.txt │ │ │ ├── lebedev_059.txt │ │ │ ├── lebedev_065.txt │ │ │ ├── lebedev_071.txt │ │ │ ├── lebedev_077.txt │ │ │ ├── lebedev_083.txt │ │ │ ├── lebedev_089.txt │ │ │ ├── lebedev_095.txt │ │ │ ├── lebedev_101.txt │ │ │ ├── lebedev_107.txt │ │ │ ├── lebedev_113.txt │ │ │ ├── lebedev_119.txt │ │ │ ├── lebedev_125.txt │ │ │ ├── lebedev_131.txt │ │ │ ├── mod.rs │ │ │ ├── offsets.rs │ │ │ ├── requirements.txt │ │ │ └── weights.rs │ ├── libxc │ │ ├── ffi_xc.rs │ │ ├── libxc_full.rs │ │ └── mod.rs │ └── mod.rs ├── external_field │ ├── extfield.rs │ ├── mod.rs │ └── num_dipole.rs ├── external_libs │ ├── ffi_mokit.rs │ └── mod.rs ├── geom_io │ ├── mod.rs │ └── pyrest_geom_io.rs ├── grad │ ├── mod.rs │ ├── rhf-grad-doc.md │ ├── rhf.rs │ ├── rhf_old.rs │ ├── rks.rs │ ├── traits.rs │ ├── uhf-grad-doc.md │ ├── uhf.rs │ └── uks.rs ├── initial_guess │ ├── enxc.rs │ ├── mod.rs │ ├── pyrest_enxc.rs │ ├── sad.rs │ └── sap.rs ├── isdf │ ├── lib.rs │ └── mod.rs ├── lib.rs ├── main.rs ├── main_driver.rs ├── molecule_io │ ├── mod.rs │ ├── 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