const.py

"""Holds constants"""
import os

from AaronTools.utils.decorators import classproperty

HOME = os.path.expanduser("~")
if "AARONLIB" in os.environ:
    AARONLIB = os.path.abspath(os.environ["AARONLIB"])
else:
    AARONLIB = os.path.join(HOME, "Aaron_libs")

AARONTOOLS = os.path.dirname(os.path.abspath(__file__))

CONNECTIVITY_THRESHOLD = 0.5
D_CUTOFF = 0.35
RMSD_CUTOFF = 0.15

ELEMENTS = [
    "Bq",
    "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",
    "Fr",
    "Ra",
    "Ac",
    "Th",
    "Pa",
    "U",
    "Np",
    "Pu",
    "Am",
    "Cm",
    "Bk",
    "Cf",
    "Es",
    "Fm",
    "Md",
    "No",
    "Lr",
    "Rf",
    "Db",
    "Sg",
    "Bh",
    "Hs",
    "Mt",
    "Ds",
    "Rg",
    "Cn",
    "Nh",
    "Fl",
    "Mc",
    "Lv",
    "Ts",
    "Og",
    "X",
]

TMETAL = {
    "Sc": 1.44,
    "Ti": 1.32,
    "V": 1.22,
    "Cr": 1.18,
    "Mn": 1.17,
    "Fe": 1.17,
    "Co": 1.16,
    "Ni": 1.15,
    "Cu": 1.17,
    "Zn": 1.25,
    "Y": 1.62,
    "Zr": 1.45,
    "Nb": 1.34,
    "Mo": 1.30,
    "Tc": 1.27,
    "Ru": 1.25,
    "Rh": 1.25,
    "Pd": 1.28,
    "Ag": 1.34,
    "Cd": 1.48,
    "La": 1.69,
    "Lu": 1.60,
    "Hf": 1.44,
    "Ta": 1.34,
    "W": 1.30,
    "Re": 1.28,
    "Os": 1.26,
    "Ir": 1.27,
    "Pt": 1.30,
    "Au": 1.34,
    "Hg": 1.49,
}

METAL = [
    "Li",
    "Be",
    "Na",
    "Mg",
    "K",
    "Ca",
    "Rb",
    "Sr",
    "Cs",
    "Ba",
    "Fr",
    "Ra",
    "Al",
    "Ga",
    "In",
    "Sn",
    "Tl",
    "Pb",
    "Bi",
    "Nh",
    "Fl",
    "Mc",
    "Lv",
    "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",
] + list(TMETAL.keys())

# DOI 10.1039/B801115J
RADII = {
    "H": 0.31,
    "He": 0.28,
    "Li": 1.28,
    "Be": 0.96,
    "B": 0.84,
    "C": 0.76,
    "N": 0.71,
    "O": 0.66,
    "F": 0.57,
    "Ne": 0.58,
    "Na": 1.66,
    "Mg": 1.41,
    "Al": 1.21,
    "Si": 1.11,
    "P": 1.07,
    "S": 1.05,
    "Cl": 1.02,
    "Ar": 1.06,
    "K": 2.03,
    "Ca": 1.74,
    "Sc": 1.44,
    "Ti": 1.32,
    "V": 1.22,
    "Cr": 1.18,
    "Mn": 1.17,
    "Fe": 1.17,
    "Co": 1.16,
    "Ni": 1.15,
    "Cu": 1.17,
    "Zn": 1.25,
    "Ga": 1.26,
    "Ge": 1.22,
    "As": 1.20,
    "Se": 1.16,
    "Br": 1.14,
    "Kr": 1.12,
    "Rb": 2.16,
    "Sr": 1.91,
    "Y": 1.62,
    "Zr": 1.45,
    "Nb": 1.34,
    "Mo": 1.30,
    "Tc": 1.27,
    "Ru": 1.25,
    "Rh": 1.25,
    "Pd": 1.28,
    "Ag": 1.34,
    "Cd": 1.48,
    "In": 1.44,
    "Sn": 1.41,
    "Sb": 1.40,
    "Te": 1.36,
    "I": 1.33,
    "Xe": 1.31,
    "Cs": 2.35,
    "Ba": 1.98,
    "La": 1.69,
    "Lu": 1.60,
    "Hf": 1.44,
    "Ta": 1.34,
    "W": 1.30,
    "Re": 1.28,
    "Os": 1.26,
    "Ir": 1.27,
    "Pt": 1.30,
    "Au": 1.34,
    "Hg": 1.49,
    "Tl": 1.48,
    "Pb": 1.47,
    "Bi": 1.46,
    "Ce": 1.63,
    "Pr": 1.76,
    "Nd": 1.74,
    "Pm": 1.73,
    "Sm": 1.72,
    "Eu": 1.68,
    "Gd": 1.69,
    "Tb": 1.68,
    "Dy": 1.67,
    "Ho": 1.66,
    "Er": 1.65,
    "Tm": 1.64,
    "Yb": 1.70,
    "Lu": 1.62,
    "Th": 1.75,
    "Pa": 1.69,
    "U": 1.70,
    "Np": 1.71,
    "Pu": 1.72,
    "Am": 1.66,
    "Cm": 1.66,
    "Bk": 1.68,
    "Cf": 1.68,
    "Es": 1.65,
    "Fm": 1.67,
    "Md": 1.73,
    "No": 1.76,
    "Lr": 1.61,
    "X": 0,
}

CONNECTIVITY = {
    "H": 1,
    "B": 4,
    "C": 4,
    "N": 4,
    "O": 4,
    "F": 4,
    "Si": 6,
    "Rh": 6,
    "Fe": 6,
    "Ni": 6,
    "Cu": 6,
    "Ru": 6,
    "Pd": 6,
    "Ir": 6,
    "P": 4,
    "S": 4,
    "Cl": 4,
    "I": 6,
    "Br": 6,
    "X": 1000,
    "Pt": 6,
    "Au": 6,
}

SATURATION = {
    "H": 1,
    "B": 3,
    "C": 4,
    "N": 3,
    "O": 2,
    "F": 1,
    "Si": 6,
    "P": 4,
    "S": 4,
    "Cl": 1,
    "I": 1,
    "Br": 1,
    "X": 1000,
}

ELECTRONEGATIVITY = {
    "H": 2.20,
    "He": None,
    "Li": 0.98,
    "Be": 1.57,
    "B": 2.04,
    "C": 2.55,
    "N": 3.04,
    "O": 3.44,
    "F": 3.98,
    "Ne": None,
    "Na": 0.93,
    "Mg": 1.31,
    "Al": 1.61,
    "Si": 1.90,
    "P": 2.19,
    "S": 2.58,
    "Cl": 3.16,
    "Ar": None,
    "K": 0.82,
    "Ca": 1.00,
    "Sc": 1.36,
    "Ti": 1.54,
    "V": 1.63,
    "Cr": 1.66,
    "Mn": 1.55,
    "Fe": 1.83,
    "Co": 1.88,
    "Ni": 1.91,
    "Cu": 1.90,
    "Zn": 1.65,
    "Ga": 1.81,
    "Ge": 2.01,
    "As": 2.18,
    "Se": 2.55,
    "Br": 2.96,
    "Kr": 3.00,
    "Rb": 0.82,
    "Sr": 0.95,
    "Y": 1.22,
    "Zr": 1.33,
    "Nb": 1.6,
    "Mo": 2.16,
    "Tc": 1.9,
    "Ru": 2.2,
    "Rh": 2.28,
    "Pd": 2.20,
    "Ag": 1.93,
    "Cd": 1.69,
    "In": 1.78,
    "Sn": 1.96,
    "Sb": 2.05,
    "Te": 2.1,
    "I": 2.66,
    "Xe": 2.6,
    "Cs": 0.79,
    "Ba": 0.89,
    "La": 1.10,
    "Ce": 1.12,
    "Pr": 1.13,
    "Nd": 1.14,
    "Pm": None,
    "Sm": 1.17,
    "Eu": None,
    "Gd": 1.20,
    "Tb": None,
    "Dy": 1.22,
    "Ho": 1.23,
    "Er": 1.24,
    "Tm": 1.25,
    "Yb": None,
    "Lu": 1.27,
    "Hf": 1.3,
    "Ta": 1.5,
    "W": 2.36,
    "Re": 1.9,
    "Os": 2.2,
    "Ir": 2.20,
    "Pt": 2.28,
    "Au": 2.54,
    "Hg": 2.00,
    "Tl": 1.62,
    "Pb": 2.33,
    "Bi": 2.02,
    "Po": 2.0,
    "At": 2.2,
    "Rn": None,
    "Fr": 0.7,
    "Ra": 0.9,
    "Ac": 1.1,
    "Th": 1.3,
    "Pa": 1.5,
    "U": 1.38,
    "Np": 1.36,
    "Pu": 1.28,
    "Am": 1.3,
    "Cm": 1.3,
    "Bk": 1.3,
    "Cf": 1.3,
    "Es": 1.3,
    "Fm": 1.3,
    "Md": 1.3,
    "No": 1.3,
}

MASS = {
    "X": 0.0,
    "H": 1.00782503207,
    "He": 4.00260325415,
    "Li": 7.016004548,
    "Be": 9.012182201,
    "B": 11.009305406,
    "C": 12.0,
    "N": 14.00307400478,
    "O": 15.99491461956,
    "F": 18.998403224,
    "Ne": 19.99244017542,
    "Na": 22.98976928087,
    "Mg": 23.985041699,
    "Al": 26.981538627,
    "Si": 27.97692653246,
    "P": 30.973761629,
    "S": 31.972070999,
    "Cl": 34.968852682,
    "Ar": 39.96238312251,
    "K": 38.963706679,
    "Ca": 39.962590983,
    "Sc": 44.955911909,
    "Ti": 47.947946281,
    "V": 50.943959507,
    "Cr": 51.940507472,
    "Mn": 54.938045141,
    "Fe": 55.934937475,
    "Co": 58.933195048,
    "Ni": 57.935342907,
    "Cu": 62.929597474,
    "Zn": 63.929142222,
    "Ga": 68.925573587,
    "Ge": 73.921177767,
    "As": 74.921596478,
    "Se": 79.916521271,
    "Br": 78.918337087,
    "Kr": 85.910610729,
    "Rb": 84.911789737,
    "Sr": 87.905612124,
    "Y": 88.905848295,
    "Zr": 89.904704416,
    "Nb": 92.906378058,
    "Mo": 97.905408169,
    "Tc": 98.906254747,
    "Ru": 101.904349312,
    "Rh": 102.905504292,
    "Pd": 105.903485715,
    "Ag": 106.90509682,
    "Cd": 113.90335854,
    "In": 114.903878484,
    "Sn": 119.902194676,
    "Sb": 120.903815686,
    "Te": 129.906224399,
    "I": 126.904472681,
    "Xe": 131.904153457,
    "Cs": 132.905451932,
    "Ba": 137.905247237,
    "La": 138.906353267,
    "Lu": 174.940771819,
    "Hf": 179.946549953,
    "Ta": 180.947995763,
    "W": 183.950931188,
    "Re": 186.955753109,
    "Os": 191.96148069,
    "Ir": 192.96292643,
    "Pt": 194.964791134,
    "Au": 196.966568662,
    "Hg": 201.970643011,
    "Tl": 204.974427541,
    "Pb": 207.976652071,
    "Bi": 208.980398734,
}

EIJ = {
    "CC": 0.1500,
    "CN": 0.1549,
    "NC": 0.1549,
    "CO": 0.1732,
    "OC": 0.1732,
    "CP": 0.1732,
    "PC": 0.1732,
    "CS": 0.1732,
    "SC": 0.1732,
    "CH": 0.0548,
    "HC": 0.0548,
    "CFe": 0.0387,
    "FeC": 0.0387,
    "CF": 0.1095,
    "FC": 0.1095,
    "CCl": 0.2035,
    "ClC": 0.2035,
    "CBr": 0.2416,
    "BrC": 0.2416,
    "CI": 0.2877,
    "IC": 0.2877,
    "CMg": 0.3623,
    "MgC": 0.3623,
    "CZn": 0.2872,
    "ZnC": 0.2872,
    "CCa": 0.2872,
    "CaC": 0.2872,
    "NC": 0.1549,
    "CN": 0.1549,
    "NN": 0.1600,
    "NO": 0.1789,
    "ON": 0.1789,
    "NP": 0.1789,
    "PN": 0.1789,
    "NS": 0.1789,
    "SN": 0.1789,
    "NH": 0.0566,
    "HN": 0.0566,
    "NFe": 0.0400,
    "FeN": 0.0400,
    "NF": 0.1131,
    "FN": 0.1131,
    "NCl": 0.2101,
    "ClN": 0.2101,
    "NBr": 0.2495,
    "BrN": 0.2495,
    "NI": 0.2972,
    "IN": 0.2972,
    "NMg": 0.3742,
    "MgN": 0.3742,
    "NZn": 0.2966,
    "ZnN": 0.2966,
    "NCa": 0.2966,
    "CaN": 0.2966,
    "OC": 0.1732,
    "CO": 0.1732,
    "ON": 0.1789,
    "NO": 0.1789,
    "OO": 0.2000,
    "OP": 0.2000,
    "PO": 0.2000,
    "OS": 0.2000,
    "SO": 0.2000,
    "OH": 0.0632,
    "HO": 0.0632,
    "OFe": 0.0447,
    "FeO": 0.0447,
    "OF": 0.1265,
    "FO": 0.1265,
    "OCl": 0.2349,
    "ClO": 0.2349,
    "OBr": 0.2789,
    "BrO": 0.2789,
    "OI": 0.3323,
    "IO": 0.3323,
    "OMg": 0.4183,
    "MgO": 0.4183,
    "OZn": 0.3317,
    "ZnO": 0.3317,
    "OCa": 0.3317,
    "CaO": 0.3317,
    "PC": 0.1732,
    "CP": 0.1732,
    "PN": 0.1789,
    "NP": 0.1789,
    "PO": 0.2000,
    "OP": 0.2000,
    "PP": 0.2000,
    "PS": 0.2000,
    "SP": 0.2000,
    "PH": 0.0632,
    "HP": 0.0632,
    "PFe": 0.0447,
    "FeP": 0.0447,
    "PF": 0.1265,
    "FP": 0.1265,
    "PCl": 0.2349,
    "ClP": 0.2349,
    "PBr": 0.2789,
    "BrP": 0.2789,
    "PI": 0.3323,
    "IP": 0.3323,
    "PMg": 0.4183,
    "MgP": 0.4183,
    "PZn": 0.3317,
    "ZnP": 0.3317,
    "PCa": 0.3317,
    "CaP": 0.3317,
    "SC": 0.1732,
    "CS": 0.1732,
    "SN": 0.1789,
    "NS": 0.1789,
    "SO": 0.2000,
    "OS": 0.2000,
    "SP": 0.2000,
    "PS": 0.2000,
    "SS": 0.2000,
    "SH": 0.0632,
    "HS": 0.0632,
    "SFe": 0.0447,
    "FeS": 0.0447,
    "SF": 0.1265,
    "FS": 0.1265,
    "SCl": 0.2349,
    "ClS": 0.2349,
    "SBr": 0.2789,
    "BrS": 0.2789,
    "SI": 0.3323,
    "IS": 0.3323,
    "SMg": 0.4183,
    "MgS": 0.4183,
    "SZn": 0.3317,
    "ZnS": 0.3317,
    "SCa": 0.3317,
    "CaS": 0.3317,
    "HC": 0.0548,
    "CH": 0.0548,
    "HN": 0.0566,
    "NH": 0.0566,
    "HO": 0.0632,
    "OH": 0.0632,
    "HP": 0.0632,
    "PH": 0.0632,
    "HS": 0.0632,
    "SH": 0.0632,
    "HH": 0.0200,
    "HFe": 0.0141,
    "FeH": 0.0141,
    "HF": 0.0400,
    "FH": 0.0400,
    "HCl": 0.0743,
    "ClH": 0.0743,
    "HBr": 0.0882,
    "BrH": 0.0882,
    "HI": 0.1051,
    "IH": 0.1051,
    "HMg": 0.1323,
    "MgH": 0.1323,
    "HZn": 0.1049,
    "ZnH": 0.1049,
    "HCa": 0.1049,
    "CaH": 0.1049,
    "FeC": 0.0387,
    "CFe": 0.0387,
    "FeN": 0.0400,
    "NFe": 0.0400,
    "FeO": 0.0447,
    "OFe": 0.0447,
    "FeP": 0.0447,
    "PFe": 0.0447,
    "FeS": 0.0447,
    "SFe": 0.0447,
    "FeH": 0.0141,
    "HFe": 0.0141,
    "FeFe": 0.0100,
    "FeF": 0.0283,
    "FFe": 0.0283,
    "FeCl": 0.0525,
    "ClFe": 0.0525,
    "FeBr": 0.0624,
    "BrFe": 0.0624,
    "FeI": 0.0743,
    "IFe": 0.0743,
    "FeMg": 0.0935,
    "MgFe": 0.0935,
    "FeZn": 0.0742,
    "ZnFe": 0.0742,
    "FeCa": 0.0742,
    "CaFe": 0.0742,
    "FC": 0.1095,
    "CF": 0.1095,
    "FN": 0.1131,
    "NF": 0.1131,
    "FO": 0.1265,
    "OF": 0.1265,
    "FP": 0.1265,
    "PF": 0.1265,
    "FS": 0.1265,
    "SF": 0.1265,
    "FH": 0.0400,
    "HF": 0.0400,
    "FFe": 0.0283,
    "FeF": 0.0283,
    "FF": 0.0800,
    "FCl": 0.1486,
    "ClF": 0.1486,
    "FBr": 0.1764,
    "BrF": 0.1764,
    "FI": 0.2101,
    "IF": 0.2101,
    "FMg": 0.2646,
    "MgF": 0.2646,
    "FZn": 0.2098,
    "ZnF": 0.2098,
    "FCa": 0.2098,
    "CaF": 0.2098,
    "ClC": 0.2035,
    "CCl": 0.2035,
    "ClN": 0.2101,
    "NCl": 0.2101,
    "ClO": 0.2349,
    "OCl": 0.2349,
    "ClP": 0.2349,
    "PCl": 0.2349,
    "ClS": 0.2349,
    "SCl": 0.2349,
    "ClH": 0.0743,
    "HCl": 0.0743,
    "ClFe": 0.0525,
    "FeCl": 0.0525,
    "ClF": 0.1486,
    "FCl": 0.1486,
    "ClCl": 0.2760,
    "ClBr": 0.3277,
    "BrCl": 0.3277,
    "ClI": 0.3903,
    "ICl": 0.3903,
    "ClMg": 0.4914,
    "MgCl": 0.4914,
    "ClZn": 0.3896,
    "ZnCl": 0.3896,
    "ClCa": 0.3896,
    "CaCl": 0.3896,
    "BrC": 0.2416,
    "CBr": 0.2416,
    "BrN": 0.2495,
    "NBr": 0.2495,
    "BrO": 0.2789,
    "OBr": 0.2789,
    "BrP": 0.2789,
    "PBr": 0.2789,
    "BrS": 0.2789,
    "SBr": 0.2789,
    "BrH": 0.0882,
    "HBr": 0.0882,
    "BrFe": 0.0624,
    "FeBr": 0.0624,
    "BrF": 0.1764,
    "FBr": 0.1764,
    "BrCl": 0.3277,
    "ClBr": 0.3277,
    "BrBr": 0.3890,
    "BrI": 0.4634,
    "IBr": 0.4634,
    "BrMg": 0.5834,
    "MgBr": 0.5834,
    "BrZn": 0.4625,
    "ZnBr": 0.4625,
    "BrCa": 0.4625,
    "CaBr": 0.4625,
    "IC": 0.2877,
    "CI": 0.2877,
    "IN": 0.2972,
    "NI": 0.2972,
    "IO": 0.3323,
    "OI": 0.3323,
    "IP": 0.3323,
    "PI": 0.3323,
    "IS": 0.3323,
    "SI": 0.3323,
    "IH": 0.1051,
    "HI": 0.1051,
    "IFe": 0.0743,
    "FeI": 0.0743,
    "IF": 0.2101,
    "FI": 0.2101,
    "ICl": 0.3903,
    "ClI": 0.3903,
    "IBr": 0.4634,
    "BrI": 0.4634,
    "II": 0.5520,
    "IMg": 0.6950,
    "MgI": 0.6950,
    "IZn": 0.5510,
    "ZnI": 0.5510,
    "ICa": 0.5510,
    "CaI": 0.5510,
    "MgC": 0.3623,
    "CMg": 0.3623,
    "MgN": 0.3742,
    "NMg": 0.3742,
    "MgO": 0.4183,
    "OMg": 0.4183,
    "MgP": 0.4183,
    "PMg": 0.4183,
    "MgS": 0.4183,
    "SMg": 0.4183,
    "MgH": 0.1323,
    "HMg": 0.1323,
    "MgFe": 0.0935,
    "FeMg": 0.0935,
    "MgF": 0.2646,
    "FMg": 0.2646,
    "MgCl": 0.4914,
    "ClMg": 0.4914,
    "MgBr": 0.5834,
    "BrMg": 0.5834,
    "MgI": 0.6950,
    "IMg": 0.6950,
    "MgMg": 0.8750,
    "MgZn": 0.6937,
    "ZnMg": 0.6937,
    "MgCa": 0.6937,
    "CaMg": 0.6937,
    "ZnC": 0.2872,
    "CZn": 0.2872,
    "ZnN": 0.2966,
    "NZn": 0.2966,
    "ZnO": 0.3317,
    "OZn": 0.3317,
    "ZnP": 0.3317,
    "PZn": 0.3317,
    "ZnS": 0.3317,
    "SZn": 0.3317,
    "ZnH": 0.1049,
    "HZn": 0.1049,
    "ZnFe": 0.0742,
    "FeZn": 0.0742,
    "ZnF": 0.2098,
    "FZn": 0.2098,
    "ZnCl": 0.3896,
    "ClZn": 0.3896,
    "ZnBr": 0.4625,
    "BrZn": 0.4625,
    "ZnI": 0.5510,
    "IZn": 0.5510,
    "ZnMg": 0.6937,
    "MgZn": 0.6937,
    "ZnZn": 0.5500,
    "ZnCa": 0.5500,
    "CaZn": 0.5500,
    "CaC": 0.2872,
    "CCa": 0.2872,
    "CaN": 0.2966,
    "NCa": 0.2966,
    "CaO": 0.3317,
    "OCa": 0.3317,
    "CaP": 0.3317,
    "PCa": 0.3317,
    "CaS": 0.3317,
    "SCa": 0.3317,
    "CaH": 0.1049,
    "HCa": 0.1049,
    "CaFe": 0.0742,
    "FeCa": 0.0742,
    "CaF": 0.2098,
    "FCa": 0.2098,
    "CaCl": 0.3896,
    "ClCa": 0.3896,
    "CaBr": 0.4625,
    "BrCa": 0.4625,
    "CaI": 0.5510,
    "ICa": 0.5510,
    "CaMg": 0.6937,
    "MgCa": 0.6937,
    "CaZn": 0.5500,
    "ZnCa": 0.5500,
    "CaCa": 0.5500,
    "X": 0,
}

RIJ = {
    "CC": 4.00,
    "CN": 3.75,
    "NC": 3.75,
    "CO": 3.60,
    "OC": 3.60,
    "CP": 4.10,
    "PC": 4.10,
    "CS": 4.00,
    "SC": 4.00,
    "CH": 3.00,
    "HC": 3.00,
    "CFe": 2.65,
    "FeC": 2.65,
    "CF": 3.54,
    "FC": 3.54,
    "CCl": 4.04,
    "ClC": 4.04,
    "CBr": 4.17,
    "BrC": 4.17,
    "CI": 4.36,
    "IC": 4.36,
    "CMg": 2.65,
    "MgC": 2.65,
    "CZn": 2.74,
    "ZnC": 2.74,
    "CCa": 2.99,
    "CaC": 2.99,
    "NC": 3.75,
    "CN": 3.75,
    "NN": 3.50,
    "NO": 3.35,
    "ON": 3.35,
    "NP": 3.85,
    "PN": 3.85,
    "NS": 3.75,
    "SN": 3.75,
    "NH": 2.75,
    "HN": 2.75,
    "NFe": 2.40,
    "FeN": 2.40,
    "NF": 3.29,
    "FN": 3.29,
    "NCl": 3.79,
    "ClN": 3.79,
    "NBr": 3.92,
    "BrN": 3.92,
    "NI": 4.11,
    "IN": 4.11,
    "NMg": 2.40,
    "MgN": 2.40,
    "NZn": 2.49,
    "ZnN": 2.49,
    "NCa": 2.74,
    "CaN": 2.74,
    "OC": 3.60,
    "CO": 3.60,
    "ON": 3.35,
    "NO": 3.35,
    "OO": 3.20,
    "OP": 3.70,
    "PO": 3.70,
    "OS": 3.60,
    "SO": 3.60,
    "OH": 2.60,
    "HO": 2.60,
    "OFe": 2.25,
    "FeO": 2.25,
    "OF": 3.15,
    "FO": 3.15,
    "OCl": 3.65,
    "ClO": 3.65,
    "OBr": 3.77,
    "BrO": 3.77,
    "OI": 3.96,
    "IO": 3.96,
    "OMg": 2.25,
    "MgO": 2.25,
    "OZn": 2.34,
    "ZnO": 2.34,
    "OCa": 2.59,
    "CaO": 2.59,
    "PC": 4.10,
    "CP": 4.10,
    "PN": 3.85,
    "NP": 3.85,
    "PO": 3.70,
    "OP": 3.70,
    "PP": 4.20,
    "PS": 4.10,
    "SP": 4.10,
    "PH": 3.10,
    "HP": 3.10,
    "PFe": 2.75,
    "FeP": 2.75,
    "PF": 3.65,
    "FP": 3.65,
    "PCl": 4.14,
    "ClP": 4.14,
    "PBr": 4.27,
    "BrP": 4.27,
    "PI": 4.46,
    "IP": 4.46,
    "PMg": 2.75,
    "MgP": 2.75,
    "PZn": 2.84,
    "ZnP": 2.84,
    "PCa": 3.09,
    "CaP": 3.09,
    "SC": 4.00,
    "CS": 4.00,
    "SN": 3.75,
    "NS": 3.75,
    "SO": 3.60,
    "OS": 3.60,
    "SP": 4.10,
    "PS": 4.10,
    "SS": 4.00,
    "SH": 3.00,
    "HS": 3.00,
    "SFe": 2.65,
    "FeS": 2.65,
    "SF": 3.54,
    "FS": 3.54,
    "SCl": 4.04,
    "ClS": 4.04,
    "SBr": 4.17,
    "BrS": 4.17,
    "SI": 4.36,
    "IS": 4.36,
    "SMg": 2.65,
    "MgS": 2.65,
    "SZn": 2.74,
    "ZnS": 2.74,
    "SCa": 2.99,
    "CaS": 2.99,
    "HC": 3.00,
    "CH": 3.00,
    "HN": 2.75,
    "NH": 2.75,
    "HO": 2.60,
    "OH": 2.60,
    "HP": 3.10,
    "PH": 3.10,
    "HS": 3.00,
    "SH": 3.00,
    "HH": 2.00,
    "HFe": 1.65,
    "FeH": 1.65,
    "HF": 2.54,
    "FH": 2.54,
    "HCl": 3.04,
    "ClH": 3.04,
    "HBr": 3.17,
    "BrH": 3.17,
    "HI": 3.36,
    "IH": 3.36,
    "HMg": 1.65,
    "MgH": 1.65,
    "HZn": 1.74,
    "ZnH": 1.74,
    "HCa": 1.99,
    "CaH": 1.99,
    "FeC": 2.65,
    "CFe": 2.65,
    "FeN": 2.40,
    "NFe": 2.40,
    "FeO": 2.25,
    "OFe": 2.25,
    "FeP": 2.75,
    "PFe": 2.75,
    "FeS": 2.65,
    "SFe": 2.65,
    "FeH": 1.65,
    "HFe": 1.65,
    "FeFe": 1.30,
    "FeF": 2.19,
    "FFe": 2.19,
    "FeCl": 2.69,
    "ClFe": 2.69,
    "FeBr": 2.81,
    "BrFe": 2.81,
    "FeI": 3.01,
    "IFe": 3.01,
    "FeMg": 1.30,
    "MgFe": 1.30,
    "FeZn": 1.39,
    "ZnFe": 1.39,
    "FeCa": 1.64,
    "CaFe": 1.64,
    "FC": 3.54,
    "CF": 3.54,
    "FN": 3.29,
    "NF": 3.29,
    "FO": 3.15,
    "OF": 3.15,
    "FP": 3.65,
    "PF": 3.65,
    "FS": 3.54,
    "SF": 3.54,
    "FH": 2.54,
    "HF": 2.54,
    "FFe": 2.19,
    "FeF": 2.19,
    "FF": 3.09,
    "FCl": 3.59,
    "ClF": 3.59,
    "FBr": 3.71,
    "BrF": 3.71,
    "FI": 3.90,
    "IF": 3.90,
    "FMg": 2.19,
    "MgF": 2.19,
    "FZn": 2.29,
    "ZnF": 2.29,
    "FCa": 2.54,
    "CaF": 2.54,
    "ClC": 4.04,
    "CCl": 4.04,
    "ClN": 3.79,
    "NCl": 3.79,
    "ClO": 3.65,
    "OCl": 3.65,
    "ClP": 4.14,
    "PCl": 4.14,
    "ClS": 4.04,
    "SCl": 4.04,
    "ClH": 3.04,
    "HCl": 3.04,
    "ClFe": 2.69,
    "FeCl": 2.69,
    "ClF": 3.59,
    "FCl": 3.59,
    "ClCl": 4.09,
    "ClBr": 4.21,
    "BrCl": 4.21,
    "ClI": 4.40,
    "ICl": 4.40,
    "ClMg": 2.69,
    "MgCl": 2.69,
    "ClZn": 2.79,
    "ZnCl": 2.79,
    "ClCa": 3.04,
    "CaCl": 3.04,
    "BrC": 4.17,
    "CBr": 4.17,
    "BrN": 3.92,
    "NBr": 3.92,
    "BrO": 3.77,
    "OBr": 3.77,
    "BrP": 4.27,
    "PBr": 4.27,
    "BrS": 4.17,
    "SBr": 4.17,
    "BrH": 3.17,
    "HBr": 3.17,
    "BrFe": 2.81,
    "FeBr": 2.81,
    "BrF": 3.71,
    "FBr": 3.71,
    "BrCl": 4.21,
    "ClBr": 4.21,
    "BrBr": 4.33,
    "BrI": 4.53,
    "IBr": 4.53,
    "BrMg": 2.81,
    "MgBr": 2.81,
    "BrZn": 2.91,
    "ZnBr": 2.91,
    "BrCa": 3.16,
    "CaBr": 3.16,
    "IC": 4.36,
    "CI": 4.36,
    "IN": 4.11,
    "NI": 4.11,
    "IO": 3.96,
    "OI": 3.96,
    "IP": 4.46,
    "PI": 4.46,
    "IS": 4.36,
    "SI": 4.36,
    "IH": 3.36,
    "HI": 3.36,
    "IFe": 3.01,
    "FeI": 3.01,
    "IF": 3.90,
    "FI": 3.90,
    "ICl": 4.40,
    "ClI": 4.40,
    "IBr": 4.53,
    "BrI": 4.53,
    "II": 4.72,
    "IMg": 3.01,
    "MgI": 3.01,
    "IZn": 3.10,
    "ZnI": 3.10,
    "ICa": 3.35,
    "CaI": 3.35,
    "MgC": 2.65,
    "CMg": 2.65,
    "MgN": 2.40,
    "NMg": 2.40,
    "MgO": 2.25,
    "OMg": 2.25,
    "MgP": 2.75,
    "PMg": 2.75,
    "MgS": 2.65,
    "SMg": 2.65,
    "MgH": 1.65,
    "HMg": 1.65,
    "MgFe": 1.30,
    "FeMg": 1.30,
    "MgF": 2.19,
    "FMg": 2.19,
    "MgCl": 2.69,
    "ClMg": 2.69,
    "MgBr": 2.81,
    "BrMg": 2.81,
    "MgI": 3.01,
    "IMg": 3.01,
    "MgMg": 1.30,
    "MgZn": 1.39,
    "ZnMg": 1.39,
    "MgCa": 1.64,
    "CaMg": 1.64,
    "ZnC": 2.74,
    "CZn": 2.74,
    "ZnN": 2.49,
    "NZn": 2.49,
    "ZnO": 2.34,
    "OZn": 2.34,
    "ZnP": 2.84,
    "PZn": 2.84,
    "ZnS": 2.74,
    "SZn": 2.74,
    "ZnH": 1.74,
    "HZn": 1.74,
    "ZnFe": 1.39,
    "FeZn": 1.39,
    "ZnF": 2.29,
    "FZn": 2.29,
    "ZnCl": 2.79,
    "ClZn": 2.79,
    "ZnBr": 2.91,
    "BrZn": 2.91,
    "ZnI": 3.10,
    "IZn": 3.10,
    "ZnMg": 1.39,
    "MgZn": 1.39,
    "ZnZn": 1.48,
    "ZnCa": 1.73,
    "CaZn": 1.73,
    "CaC": 2.99,
    "CCa": 2.99,
    "CaN": 2.74,
    "NCa": 2.74,
    "CaO": 2.59,
    "OCa": 2.59,
    "CaP": 3.09,
    "PCa": 3.09,
    "CaS": 2.99,
    "SCa": 2.99,
    "CaH": 1.99,
    "HCa": 1.99,
    "CaFe": 1.64,
    "FeCa": 1.64,
    "CaF": 2.54,
    "FCa": 2.54,
    "CaCl": 3.04,
    "ClCa": 3.04,
    "CaBr": 3.16,
    "BrCa": 3.16,
    "CaI": 3.35,
    "ICa": 3.35,
    "CaMg": 1.64,
    "MgCa": 1.64,
    "CaZn": 1.73,
    "ZnCa": 1.73,
    "CaCa": 1.98,
    "X": 0,
}

ATOM_TYPES = [
    "c",
    "c1",
    "c2",
    "c3",
    "ca",
    "n",
    "n1",
    "n2",
    "n3",
    "n4",
    "na",
    "nh",
    "no",
    "f",
    "cl",
    "br",
    "i",
    "o",
    "oh",
    "os",
    "s2",
    "sh",
    "ss",
    "s4",
    "s6",
    "hc",
    "ha",
    "hn",
    "ho",
    "hs",
    "hp",
    "p2",
    "p3",
    "p4",
    "p5",
    "h1",
    "h2",
    "h3",
    "h4",
    "h5",
    "nb",
    "nc",
    "sx",
    "sy",
    "cc",
    "ce",
    "cp",
    "cu",
    "cv",
    "cx",
    "cy",
    "pb",
    "pc",
    "pd",
    "pe",
    "px",
    "py",
    "H",
    "HC",
    "HO",
    "HS",
    "HW",
    "H2",
    "H3",
    "C",
    "CA",
    "CB",
    "CC",
    "CK",
    "CM",
    "CN",
    "CQ",
    "CR",
    "CT",
    "CV",
    "CW",
    "C*",
    "CD",
    "CE",
    "CF",
    "CG",
    "CH",
    "CI",
    "CJ",
    "CP",
    "C2",
    "C3",
    "N",
    "NA",
    "NB",
    "NC",
    "NT",
    "N2",
    "N3",
    "N*",
    "O",
    "OH",
    "OS",
    "OW",
    "O2",
    "S",
    "SH",
    "P",
    "CU",
    "CO",
    "I",
    "IM",
    "MG",
    "QC",
    "QK",
    "QL",
    "QN",
    "QR",
    "LP",
    "AH",
    "BH",
    "HT",
    "HY",
    "AC",
    "BC",
    "CS",
    "OA",
    "OB",
    "OE",
    "OT",
]

# main group vdw radii from J. Phys. Chem. A 2009, 113, 19, 5806–5812
# (DOI: 10.1021/jp8111556)
# transition metals are crystal radii from Batsanov, S.S. Van der Waals
# Radii of Elements. Inorganic Materials 37, 871–885 (2001).
# (DOI: 10.1023/A:1011625728803)
# transition metals are indented a bit more than the rest
VDW_RADII = {
    "H": 1.10,
    "He": 1.40,
    "Li": 1.81,
    "Be": 1.53,
    "B": 1.92,
    "C": 1.70,
    "N": 1.55,
    "O": 1.52,
    "F": 1.47,
    "Ne": 1.54,
    "Na": 2.27,
    "Mg": 1.73,
    "Al": 1.84,
    "Si": 2.10,
    "P": 1.80,
    "S": 1.80,
    "Cl": 1.75,
    "Ar": 1.88,
    "K": 2.75,
    "Ca": 2.31,
    "Sc": 2.3,
    "Ti": 2.15,
    "V": 2.05,
    "Cr": 2.05,
    "Mn": 2.05,
    "Fe": 2.05,
    "Co": 2.0,
    "Ni": 2.0,
    "Cu": 2.0,
    "Zn": 2.1,
    "Ga": 1.87,
    "Ge": 2.11,
    "As": 1.85,
    "Se": 1.90,
    "Br": 1.83,
    "Kr": 2.02,
    "Rb": 3.03,
    "Sr": 2.49,
    "Y": 2.4,
    "Zr": 2.3,
    "Nb": 2.15,
    "Mo": 2.1,
    "Tc": 2.05,
    "Ru": 2.05,
    "Rh": 2.0,
    "Pd": 2.05,
    "Ag": 2.1,
    "Cd": 2.2,
    "In": 1.93,
    "Sn": 2.17,
    "Sb": 2.06,
    "Te": 2.06,
    "I": 1.98,
    "Xe": 2.16,
    "Cs": 3.43,
    "Ba": 2.68,
    "La": 2.5,
    "Hf": 2.25,
    "Ta": 2.2,
    "W": 2.1,
    "Re": 2.05,
    "Os": 2.0,
    "Ir": 2.0,
    "Pt": 2.05,
    "Au": 2.1,
    "Hg": 2.05,
    "Tl": 1.96,
    "Pb": 2.02,
    "Bi": 2.07,
    "Po": 1.97,
    "At": 2.02,
    "Rn": 2.20,
    "Fr": 3.48,
    "Ra": 2.83,
    "X": 0,
}

# J. Phys. Chem. 1964, 68, 3, 441–451 (DOI: 10.1021/j100785a001)
BONDI_RADII = {
    "H": 1.20,
    "He": 1.40,
    "C": 1.70,
    "N": 1.55,
    "O": 1.52,
    "F": 1.47,
    "Ne": 1.54,
    "Si": 2.10,
    "P": 1.80,
    "S": 1.80,
    "Cl": 1.75,
    "Ar": 1.88,
    "As": 1.85,
    "Se": 1.90,
    "Br": 1.85,
    "Kr": 2.02,
    "Te": 2.06,
    "I": 1.98,
    "Xe": 2.16,
}


FREQUENCY_SCALE_LIBS = {
    "NIST CCCBDB": (
        "https://cccbdb.nist.gov/vibscalejust.asp",
        {
            "HF": {
                "STO-3G": 0.817,
                "3-21G": 0.906,
                "3-21G(d)": 0.903,
                "6-31G": 0.903,
                "6-31G(d)": 0.899,
                "6-31G(d,p)": 0.903,
                "6-31+G(d,p)": 0.904,
                "6-311G(d)": 0.904,
                "6-311G(d,p)": 0.909,
                "6-31G(2df,p)": 0.906,
                "6-311+G(3df,2p)": 0.909,
                "6-311+G(3df,2pd)": 0.906,
                "TZVP": 0.909,
                "cc-pVDZ": 0.908,
                "cc-pVTZ": 0.910,
                "cc-pVQZ": 0.908,
                "aug-cc-pVDZ": 0.911,
                "aug-cc-pVTZ": 0.910,
                "aug-cc-pVQZ": 0.909,
                "cc-pV(T+d)Z": 0.910,
                "cc-pCVDZ": 0.916,
                "cc-pCVTZ": 0.913,
                "daug-cc-pVDZ": 0.912,
                "daug-cc-pVTZ": 0.905,
                "Sadlej_pVTZ": 0.913,
            },
            "ROHF": {
                "3-21G": 0.907,
                "3-21G(d)": 0.909,
                "6-31G": 0.895,
                "6-31G(d)": 0.890,
                "6-31G(d,p)": 0.855,
                "6-31+G(d,p)": 0.856,
                "6-311G(d)": 0.856,
                "6-311G(d,p)": 0.913,
                "6-311+G(3df,2p)": 0.909,
                "cc-pVDZ": 0.861,
                "cc-pVTZ": 0.901,
            },
            "LSDA": {
                "STO-3G": 0.896,
                "3-21G": 0.984,
                "3-21G(d)": 0.982,
                "6-31G": 0.980,
                "6-31G(d)": 0.981,
                "6-31G(d,p)": 0.981,
                "6-31+G(d,p)": 0.985,
                "6-311G(d)": 0.984,
                "6-311G(d,p)": 0.988,
                "6-31G(2df,p)": 0.984,
                "TZVP": 0.988,
                "cc-pVDZ": 0.989,
                "cc-pVTZ": 0.989,
                "aug-cc-pVDZ": 0.989,
                "aug-cc-pVTZ": 0.991,
                "cc-pV(T+d)Z": 0.990,
            },
            "BLYP": {
                "STO-3G": 0.925,
                "3-21G": 0.995,
                "3-21G(d)": 0.994,
                "6-31G": 0.992,
                "6-31G(d)": 0.992,
                "6-31G(d,p)": 0.992,
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            },
            "CAM-B3LYP": {
                "ma-TZVP": 0.951,
            },
            "CASPT2(11,9)": {
                "aug-cc-pVTZ": 0.932,
            },
            "CCSD(T)": {
                "jul-cc-pVTZ": 0.958,
                "aug-cc-pVTZ": 0.961,
            },
            "CCSD(T)-F12": {
                "jul-cc-pVTZ": 0.955,
            },
            "CCSD(T)-F12a": {
                "cc-pVDZ-F12": 0.957,
                "cc-pVTZ-F12": 0.958,
                "jun-cc-pVTZ": 0.958,
            },
            "CCSD": {
                "jul-cc-pVTZ": 0.948,
            },
            "CCSD-F12": {
                "jul-cc-pVTZ": 0.946,
            },
            "DCSD-F12a": {
                "cc-pVDZ-F12": 0.942,
            },
            "DF-CCSD(T)-F12b": {
                "cc-pVDZ-F12": 0.957,
                "jun-cc-pVDZ-F12": 0.955,
            },
            "G96LYP80": {
                "6-311+G(d,p)": 0.924,
            },
            "G96LYP82": {
                "MG3S": 0.920,
            },
            "GAM": {
                "def2-TZVP": 0.955,
                "ma-TZVP": 0.956,
            },
            "HF": {
                "3-21G": 0.895,
                "6-31+G(d)": 0.887,
                "6-31+G(d,p)": 0.891,
                "6-311G(d,p)": 0.896,
                "6-311G(df,p)": 0.896,
                "6-31G(d)": 0.885,
                "6-31G(d,p)": 0.889,
                "MG3S": 0.895,
            },
            "HFLYP": {
                "MG3S": 0.876,
            },
            "HSEh1PBE": {
                "ma-TZVP": 0.954,
            },
            "M05": {
                "aug-cc-pVTZ": 0.953,
                "def2-TZVP": 0.952,
                "ma-TZVP": 0.954,
                "maug-cc-pVTZ": 0.953,
                "MG3S": 0.951,
            },
            "M05-2X": {
                "6-31+G(d,p)": 0.936,
                "aug-cc-pVTZ": 0.939,
                "def2-TZVPP": 0.938,
                "ma-TZVP": 0.940,
                "maug-cc-pVTZ": 0.939,
                "MG3S": 0.937,
            },
            "M06": {
                "6-31+G(d,p)": 0.955,
                "6-311+G(d,p)": 0.957,
                "aug-cc-pVTZ": 0.958,
                "def2-SVP": 0.957,
                "def2-TZVP": 0.956,
                "def2-TZVPP": 0.963,
                "ma-TZVP": 0.956,
                "maug-cc-pVTZ": 0.956,
                "MG3S": 0.955,
            },
            "M06-2X": {
                "6-31G(d,p)": 0.940,
                "6-31+G(d,p)": 0.942,
                "6-311G(d,p)": 0.943,
                "6-311+G(d,p)": 0.944,
                "6-311++G(d,p)": 0.944,
                "aug-cc-pVDZ": 0.954,
                "aug-cc-pVTZ": 0.946,
                "def2-TZVP": 0.946,
                "def2-QZVP": 0.945,
                "def2-TZVPP": 0.945,
                "jul-cc-pVDZ": 0.952,
                "jul-cc-pVTZ": 0.946,
                "jun-cc-pVDZ": 0.951,
                "jun-cc-pVTZ": 0.946,
                "may-cc-pVTZ": 0.946,
                "ma-TZVP": 0.947,
                "maug-cc-pV(T+d)Z": 0.945,
                "MG3S": 0.944,
            },
            "M06CR": {
                "MG3S": 0.955,
            },
            "M06-HF": {
                "6-31+G(d,p)": 0.931,
                "aug-cc-pVTZ": 0.936,
                "def2-TZVPP": 0.932,
                "ma-TZVP": 0.932,
                "maug-cc-pVTZ": 0.934,
                "MG3S": 0.930,
            },
            "M06-L": {
                "6-31G(d)": 0.951,
                "6-31G(d,p)": 0.952,
                "6-31+G(d,p)": 0.953,
                "aug-cc-pVTZ": 0.955,
                "aug-cc-pV(T+d)Z": 0.955,
                "aug-cc-pVTZ-pp": 0.955,
                "def2-TZVP": 0.951,
                "def2-TZVPP": 0.951,
                "ma-TZVP": 0.956,
                "maug-cc-pVTZ": 0.952,
                "MG3S": 0.952,
            },
            "M06-L(DKH2)": {
                "aug-cc-pwcVTZ-DK": 0.959,
            },
            "M08-HX": {
                "6-31+G(d,p)": 0.947,
                "aug-cc-pVTZ": 0.950,
                "cc-pVTZ+": 0.949,
                "def2-TZVPP": 0.948,
                "jun-cc-pVTZ": 0.949,
                "may-cc-pVTZ": 0.949,
                "ma-TZVP": 0.951,
                "maug-cc-pVTZ": 0.951,
                "MG3S": 0.948,
            },
            "M08-SO": {
                "6-31+G(d,p)": 0.954,
                "aug-cc-pVTZ": 0.959,
                "cc-pVTZ+": 0.956,
                "def2-TZVPP": 0.954,
                "ma-TZVP": 0.958,
                "jun-cc-pVTZ": 0.958,
                "maug-cc-pVTZ": 0.957,
                "MG3": 0.959,
                "MG3S": 0.956,
                "MG3SXP": 0.957,
            }, 
            "M11-L": {
                "maug-cc-pVTZ": 0.962,
            }, 
            "MN11-L": {
                "MG3S": 0.959,
            },
            "MN12-L": {
                "jul-cc-pVDZ": 0.950,
                "MG3S": 0.959,
            },
            "MN12-SX": {
                "6-311++G(d,p)": 0.950,
                "jul-cc-pVDZ": 0.954,
            },
            "MN15": {
                "aug-cc-pVTZ": 0.950,
                "def2-SVP": 0.947,
                "ma-TZVP": 0.950,
            },
            "MN15-L": {
                "def2-TZVP": 0.955,
                "MG3S": 0.947,
                "maug-cc-pVTZ": 0.954,
            },
            "MOHLYP": {
                "ma-TZVP": 1.000,
                "MG3S": 0.995,
            },
            "MP2 (frozen core)": {
                "6-31+G(d,p)": 0.943,
                "6-311G(d,p)": 0.945,
                "6-31G(d)": 0.939,
                "6-31G(d,p)": 0.933,
                "cc-pVDZ": 0.952,
                "cc-pVTZ": 0.950,
            },
            "MP2 (full)": {
                "6-31G(d)": 0.938,
            },
            "MP4 (SDQ)": {
                "jul-cc-pVTZ": 0.948,
            },
            "MPW1B95": {
                "6-31+G(d,p)": 0.945,
                "MG3": 0.945,
                "MG3S": 0.947,
            },
            "MPW1K": {
                "6-31+G(d,p)": 0.924,
                "aug-cc-pVDTZ": 0.934,
                "aug-cc-pVTZ": 0.930,
                "jul-cc-pVDZ": 0.932,
                "jul-cc-pVTZ": 0.929,
                "jun-cc-pVDZ": 0.930,
                "jun-cc-pVTZ": 0.929,
                "ma-TZVP": 0.931,
                "MG3": 0.928,
                "MG3S": 0.931,
                "MIDI!": 0.928,
                "MIDIY": 0.922,
            },
            "MPW3LYP": {
                "6-31+G(d,p)": 0.955,
                "6-311+G(2d,p)": 0.960,
                "6-31G(d)": 0.951,
                "ma-TZVP": 0.960,
                "MG3S": 0.956,
            },
            "MPW74": {
                "6-311+G(d,p)": 0.925,
            },
            "MPW76": {
                "MG3S": 0.956,
            },
            "MPWB1K": {
                "6-31+G(d,p)": 0.926,
                "MG3S": 0.929
            },
            "MPWLYP1M": {
                "ma-TZVP": 0.983,
            },
            "OreLYP": {
                "ma-TZVP": 0.984,
                "def2-TZVP": 0.982,
            },
            "PBE": {
                "def2-TZVP": 0.985,
                "MG3S": 0.985,
                "ma-TZVP": 0.987,
            },
            "PBE0": {
                "6-31G(d,p)": 0.980,
                "aug-cc-pVTZ": 0.986,
                "def2-TZVP": 0.985,
                "ma-TZVP": 0.987,
                "MG3S": 0.950,
            },
            "PBE1KCIS": {
                "MG3": 0.955,
                "MG3S": 0.955,
            },
            "PW6B95": {
                "def2-TZVP": 0.949,
            },
            "PWB6K": {
                "cc-pVDZ": 0.928,
            },
            "QCISD": {
                "cc-pVTZ": 0.950,
                "MG3S": 0.953,
            },
            "QCISD(FC)": {
                "6-31G(d)": 0.948,
            },
            "QCISD(T)": {
                "aug-cc-pVQZ": 0.963,
            },
            "revM06": {
                "ma-TZVP": 0.945,
                "M3GS": 0.943,
            },
            "revM06-L": {
                "def2-TZVP": 0.947,
            },
            "revTPSS": {
                "def2-TZVP": 0.972,
                "ma-TZVP": 0.973,
            },
            "SOGGA": {
                "ma-TZVP": 0.991,
            },
            "τHCTHhyb": {
                "ma-TZVP": 0.963,
            },
            "TPSS1KCIS": {
                "def2-TZVP": 0.956,
                "ma-TZVP": 0.957,
            },
            "TPSSh": {
                "MG3S": 0.963,
            },
            "VSXC": {
                "MG3S": 0.962,
            },
            "ωB97": {
                "def2-TZVP": 0.944,
                "ma-TZVP": 0.945,
            },
            "ωB97X-D": {
                "6-31G(d,p)": 0.943,
                "6-31+G(d,p)": 0.946,
                "def2-TZVP": 0.945,
                "ma-TZVP": 0.946,
                "maug-cc-pVTZ": 0.949,
            },
            "X1B95": {
                "6-31+G(d,p)": 0.943,
                "MG3S": 0.946,
            },
            "XB1K": {
                "6-31+G(d,p)": 0.927,
                "MG3S": 0.930,
            },
            "AM1": 0.923,
            "PM3": 0.916,
            "PM6": 1.050,
            "PM7": 1.050,
        }
    ),
}

# http://cheshirenmr.info/ScalingFactors.htm
NMR_SCALE_LIBS = {
    "CHESHIRE CCAT proton (gas)": (
        "http://cheshirenmr.info/index.htm",
        {
            "B3LYP (GIAO)" : {
                "6-31G(d)": (-0.9957, 32.2884),
                "6-31+G(d,p)//6-31G(d)": (-1.0381, 31.7427),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0592, 31.9654),
                "6-311+G(2d,p)": (-1.0593, 32.0706),
                "aug-cc-pVDZ//6-31+G(d,p)": (-1.0590, 31.7312),
            },
            "MP2 (GIAO)": {
                "6-31+G(d,p)": (-1.0565, 32.0189),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0735, 32.0981),
            },
            "VSXC (CSGT)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-0.9937, 31.3290),
            },
            "WP04 (GIAO)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-1.0321, 31.9668),
            },
            "mPW1PW91 (GIAO)": {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0734, 31.8996),
                "//B3LYP/6-311+G(2d,p)": (-1.0734, 32.0054),
                "//M06-2X/6-31G(d)": (-1.0183, 32.3395),
                "6-31+G(d,p)//M062X/6-31G(d)": (-1.0578, 31.8055),
                "6-311+G(2d,p)//M062X/6-31+G(d,p)": (-1.0736, 31.9667),
                "//M06-2X/6-311+G(2d,p)": (-1.0752, 32.0710),
            },
            "PBE0/6-311+G(2d,p) (GIAO)" : {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0756, 31.8516),
                "//B3LYP/6-311+G(2d,p)": (-1.0757, 31.9575),
            },
            "M06-2X (GIAO)" : {
                "6-31G(d)": (-1.1082, 32.6273),
                "6-31+G(d,p)//6-31G(d)": (-1.1398, 32.1078),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.1556, 32.3008),
                "6-311+G(2d,p)": (-1.1562, 32.4045),
            },
            "M06-L (GIAO)": {
                "//M06-2X/6-31G(d)": (-0.9909, 32.5319),
                "6-311+G(2d,p)//M062X/6-31+G(d,p)": (-1.0459, 32.2046),
                "//M06-2X/6-311+G(2d,p)": (-1.0480, 32.3096),
            },
        },
    ),
    "CHESHIRE CCAT proton (SMD chloroform//gas opt/freq)": (
        "http://cheshirenmr.info/index.htm",
        {
            "B3LYP (GIAO)" : {
                "6-31G(d)": (-1.0157, 32.2109),
                "6-31+G(d,p)//6-31G(d)": (-1.0591, 31.6430),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0784, 31.8723),
                "6-311+G(2d,p)": (-1.0781, 31.9786),
                "aug-cc-pVDZ//6-31+G(d,p)": (-1.0784, 31.6430),
            },
            "MP2 (GIAO)": {
                "6-31+G(d,p)": (-1.0798, 31.9282),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0954, 32.0110),
            },
            "VSXC (CSGT)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-1.0536, 31.2003),
            },
            "WP04 (GIAO)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-1.0527, 31.8773),
            },
            "mPW1PW91 (GIAO)": {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0936, 31.8018),
                "6-311+G(2d,p)//B3LYP": (-1.0933, 31.9088),
                "//M06-2X/6-31G(d)": (-1.0401, 32.2587),
                "6-31+G(d,p)//M06-2X/6-31G(d)": (-1.0803, 31.7031),
                "6-311+G(2d,p)//M06-2X/6-31+G(d,p)": (-1.0938, 31.8723),
                "//M06-2X/6-311+G(2d,p)": (-1.0951, 31.9773),
            },
            "PBE0/6-311+G(2d,p) (GIAO)" : {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0958, 31.7532),
                "//B3LYP/6-311+G(2d,p)": (-1.0956, 31.8603),
            },
            "M06-2X (GIAO)" : {
                "6-31G(d)": (-1.1298, 32.5438),
                "6-31+G(d,p)//6-31G(d)": (-1.1625, 32.0027),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.1756, 32.2000),
                "6-311+G(2d,p)": (-1.1759, 32.3045),
            },
            "M06-L (GIAO)": {
                "//M06-2X/6-31G(d)": (-1.0127, 32.4569),
                "6-31+G(d,p)//M06-2X/6-31G(d)": (-1.0564, 31.9255),
                "6-311+G(2d,p)//M06-2X/6-31+G(d,p)": (-1.0645, 32.1187),
                "//M06-2X/6-311+G(2d,p)": (-1.0662, 32.2242),
            },
        },
    ),
    "CHESHIRE CCAT proton (PCM chloroform//gas opt/freq)": (
        "http://cheshirenmr.info/index.htm",
        {
            "B3LYP (GIAO)": {
                "6-31G": (-1.0040, 32.2448),
                "6-31+G(d,p)//6-31G(d)": (-1.0472, 31.6874),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0676, 31.9156),
                "6-311+G(2d,p)": (-1.0674, 32.0216),
                "cc-pVDZ//6-31+G(d,p)": (-1.0673, 31.6836),
            },
            "MP2 (GIAO)": {
                "6-31+G(d,p)": (-1.0663, 31.9679),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0807, 32.0477),
            },
            "VSXC (CSGT)" : {
                "aug-cc-pVDZ//6-31+G(d,p)": (-1.0008, 31.2816),
            },
            "WP04 (GIAO)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-1.0410, 31.9173),
            },
            "mPW1PW91 (GIAO)": {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0823, 31.8486),
                "//B3LYP/6-311+G(2d,p)": (-1.0821, 31.9551),
            },
            "PBE0 (GIAO)": {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0844, 31.8006),
                "//B3LYP/6-311+G(2d,p)": (-1.0844, 31.8006),
            },
        },
    ),
    "CHESHIRE CCAT carbon (gas)": (
        "http://cheshirenmr.info/index.htm",
        {
            "B3LYP (GIAO)" : {
                "6-31G(d)": (-0.9269, 187.4743),
                "6-31+G(d,p)//6-31G(d)": (-0.9468, 189.43977),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0311, 180.7713),
                "6-311+G(2d,p)": (-1.0228, 181.3782),
                "aug-cc-pVDZ//6-31+G(d,p)": (-0.9842, 190.0157),
            },
            "MP2 (GIAO)": {
                "6-31+G(d,p)": (-0.9077, 202.7520),
                "6-311+G(2d,p)//6-31+G(d,p)": (-0.9889, 194.2927),
            },
            "VSXC (CSGT)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-0.9148, 183.9127),
            },
            "WC04 (GIAO)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-0.9563, 196.9100),
            },
            "mPW1PW91 (GIAO)": {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0306, 185.4855),
                "//B3LYP/6-311+G(2d,p)": (-1.0226, 186.0684),
                "//M06-2X/6-31G(d)": (-0.9349, 192.1504),
                "6-31+G(d,p)//M06-2X/6-31G(d)": (-0.9511, 193.8769),
                "6-311+G(2d,p)//M06-2X/6-31+G(d,p)": (-1.0221, 185.6582),
                "//M06-2X/6-311+G(2d,p)": (-1.0157, 186.1474),
            },
            "PBE0/6-311+G(2d,p) (GIAO)" : {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0305, 186.2696),
                "//B3LYP/6-311+G(2d,p)": (-1.0226, 186.8488),
            },
            "M06-2X (GIAO)" : {
                "6-31G(d)": (-1.0591, 195.8694),
                "6-31+G(d,p)//6-31G(d)": (-1.0741, 197.1285),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.1491, 188.4206),
                "6-311+G(2d,p)": (-1.1400, 188.8523),
            },
            "M06-L (GIAO)": {
                "//M06-2X/6-31G(d)": (-0.8512, 185.5136),
                "6-311+G(2d,p)//M06-2X/6-31+G(d,p)": (-0.8665, 187.7662),
                "//M06-2X/6-311+G(2d,p)": (-0.9295, 180.5121),
            },
        },
    ),
    "CHESHIRE CCAT carbon (SMD chloroform//gas opt/freq)": (
        "http://cheshirenmr.info/index.htm",
        {
            "B3LYP (GIAO)" : {
                "6-31G(d)": (-0.9449, 188.4418),
                "6-31+G(d,p)//6-31G(d)": (-0.9679, 190.4279),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0537, 181.7815),
                "6-311+G(2d,p)": (-1.0451, 182.3835),
                "aug-cc-pVDZ//6-31+G(d,p)": (-1.0048, 190.9490),
            },
            "MP2 (GIAO)": {
                "6-31+G(d,p)": (-0.9358, 204.0880),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0130, 195.4108),
            },
            "VSXC (CSGT)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-0.9589, 184.8018),
            },
            "WC04 (GIAO)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-0.9760, 197.7614),
            },
            "mPW1PW91 (GIAO)": {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0533, 186.5242),
                "6-311+G(2d,p)//B3LYP": (-1.0449, 187.1018),
                "//M06-2X/6-31G(d)": (-0.9537, 193.2179),
                "6-31+G(d,p)//M06-2X/6-31G(d)": (-0.9726, 194.9643),
                "6-311+G(2d,p)//M06-2X/6-31+G(d,p)": (-1.0446, 186.7246),
                "//M06-2X/6-311+G(2d,p)": (-1.0379, 187.2065),
            },
            "PBE0/6-311+G(2d,p) (GIAO)" : {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0533, 187.3123),
                "//B3LYP/6-311+G(2d,p)": (-1.0450, 187.8859),
            },
            "M06-2X (GIAO)" : {
                "6-31G(d)": (-1.0801, 196.9784),
                "6-31+G(d,p)//6-31G(d)": (-1.0982, 198.2814),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.1746, 189.5548),
                "6-311+G(2d,p)": (-1.1650, 189.9794),
            },
            "M06-L (GIAO)": {
                "//M06-2X/6-31G(d)": (-0.8684, 186.5207),
                "6-31+G(d,p)//M06-2X/6-31G(d)": (-0.8856, 188.7538),
                "6-311+G(2d,p)//M06-2X/6-31+G(d,p)": (-0.9491, 181.4397),
                "//M06-2X/6-311+G(2d,p)": (-0.9439, 181.9711),
            },
        },
    ),
    "CHESHIRE CCAT carbon (PCM chloroform//gas opt/freq)": (
        "http://cheshirenmr.info/index.htm",
        {
            "B3LYP (GIAO)": {
                "6-31G": (-0.9378, 188.0100),
                "6-31+G(d,p)//6-31G(d)": (-0.9600, 190.0155),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0454, 181.3549),
                "6-311+G(2d,p)": (-1.0368, 181.9576),
                "cc-pVDZ//6-31+G(d,p)": (-0.9973, 190.5732),
            },
            "MP2 (GIAO)": {
                "6-31+G(d,p)": (-0.9224, 203.3955),
                "6-311+G(2d,p)//6-31+G(d,p)": (-1.0046, 194.8635),
            },
            "VSXC (CSGT)" : {
                "aug-cc-pVDZ//6-31+G(d,p)": (-0.9265, 184.3871),
            },
            "WC04 (GIAO)": {
                "aug-cc-pVDZ//B3LYP/6-31+G(d,p)": (-0.9697, 197.5527),
            },
            "mPW1PW91 (GIAO)": {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0448, 186.0596),
                "//B3LYP/6-311+G(2d,p)": (-1.0365, 186.6383),
            },
            "PBE0 (GIAO)": {
                "6-311+G(2d,p)//B3LYP/6-31+G(d,p)": (-1.0447, 186.8438),
                "//B3LYP/6-311+G(2d,p)": (-1.0365, 187.4187),
            },
        },
    ),
}

# sort of arbitrary for elements where < 75% of isotopes are odd
COMMONLY_ODD_ISOTOPES = (
    "H",
    "Li",
    "Be",
    "B",
    "F",
    "Na",
    "Al",
    "P",
    "Cl",
    "K",
    "Sc",
    "V",
    "Mn",
    "Co",
    "Cu",
    "Ga",
    "As",
    "Br",
    "Rb",
    "Y",
    "Nb",
    "Rh",
    "Ag",
    "In",
    "Sb",
    "I",
    "Xe",
    "Cs",
    "La",
    "Pr",
    "Pm",
    "Eu",
    "Tb",
    "Dy",
    "Ho",
    "Tm",
    "Lu",
    "Ta",
    "Re",
    "Ir",
    "Pt",
    "Au",
)

# Rasmol colors from jmol up to Cl
COLORS={
        "H":"#FFFFFF",
        "He": "#FFC0CB",
        "Li": "#B22222",
        "Be": "#FF1493",
        "B": "#00FF00",
        "C": "#C8C8C8",
        "N": "#8F8FFF",
        "O": "#F00000",
        "F": "#DAA520",
        "Ne": "#FF1493",
        "Na": "#0000FF",
        "Mg": "#228B22",
        "Al": "#808090",
        "Si": "#DAA520",
        "P": "#FFA500",
        "S": "#FFC832",
        "Cl": "00FF00"
}

class PHYSICAL:
    # Physical constants
    BOLTZMANN = 0.001987204  # kcal/mol
    R = 0.001987204  # kcal/mol
    KB = 1.380662e-23  # J/K
    ROOM_TEMPERATURE = 298.15  # K
    PLANCK = 6.62606957e-34 # Js
    SPEED_OF_LIGHT = 29979245800  # cm/s
    GAS_CONSTANT = 1.987204  # cal/mol
    STANDARD_PRESSURE = 101317  # Pa


class UNIT:
    # Unit conversion
    AMU_TO_KG = 1.660538921e-27
    HART_TO_KCAL = 627.5095
    HART_TO_JOULE = 4.3597441775e-18

    # These two will be removed ASAP!
    @classproperty
    def A0_TO_METER(cls):
        from logging import getLogger
        log = getLogger()
        log.warning("UNIT.A0_TO_METER will be removed soon. Use UNIT.BOHR_TO_METER instead.")
        return 5.291772109217e-11
    
    @classproperty
    def A0_TO_BOHR(cls):
        from logging import getLogger
        log = getLogger()
        log.warning("UNIT.A0_TO_BOHR will be removed soon. Use UNIT.BOHR_TO_ANG instead.")
        return 0.52917720859

    #
    # These now make sense and should be used
    ANG_TO_METER = 1e-10
    BOHR_TO_METER = 0.52917720859e-10
    BOHR_TO_ANG = 0.52917720859
    ANG_TO_BOHR = 1/BOHR_TO_ANG
    #

    HARTREE_TO_WAVENUMBER = 219474.63
    HART_TO_EV = 27.2114
    JOULE_TO_EV = 6.241509074e18
    ATM_TO_PASCAL = 101325