occpy 0.6.2__cp312-abi3-macosx_11_0_arm64.whl

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Files changed (53) hide show
  1. bin/occ +0 -0
  2. occpy/__init__.py +3 -0
  3. occpy/_occpy.abi3.so +0 -0
  4. occpy-0.6.2.dist-info/METADATA +170 -0
  5. occpy-0.6.2.dist-info/RECORD +53 -0
  6. occpy-0.6.2.dist-info/WHEEL +5 -0
  7. occpy-0.6.2.dist-info/licenses/LICENSE.txt +17 -0
  8. share/occ/basis/3-21g.json +7891 -0
  9. share/occ/basis/6-311g(d,p).json +5836 -0
  10. share/occ/basis/6-31g(d,p).json +5786 -0
  11. share/occ/basis/6-31g.json +5026 -0
  12. share/occ/basis/ano-rcc.json +73717 -0
  13. share/occ/basis/aug-pcseg-0.json +6408 -0
  14. share/occ/basis/aug-pcseg-1.json +7818 -0
  15. share/occ/basis/aug-pcseg-2.json +10872 -0
  16. share/occ/basis/aug-pcseg-3.json +14988 -0
  17. share/occ/basis/cc-pv5z-jkfit.json +10376 -0
  18. share/occ/basis/cc-pv5z.json +17739 -0
  19. share/occ/basis/cc-pv6z.json +6551 -0
  20. share/occ/basis/cc-pvdz-f12.json +3896 -0
  21. share/occ/basis/cc-pvdz.json +7433 -0
  22. share/occ/basis/cc-pvqz-f12.json +6919 -0
  23. share/occ/basis/cc-pvqz-jkfit.json +9491 -0
  24. share/occ/basis/cc-pvqz.json +13257 -0
  25. share/occ/basis/cc-pvtz-f12.json +5176 -0
  26. share/occ/basis/cc-pvtz-jkfit.json +8921 -0
  27. share/occ/basis/cc-pvtz.json +9949 -0
  28. share/occ/basis/def2-mtzvpp-rij.json +4263 -0
  29. share/occ/basis/def2-mtzvpp.json +28241 -0
  30. share/occ/basis/def2-qzvp.json +39513 -0
  31. share/occ/basis/def2-qzvpd.json +31643 -0
  32. share/occ/basis/def2-qzvpp.json +41135 -0
  33. share/occ/basis/def2-qzvppd.json +32791 -0
  34. share/occ/basis/def2-sv(p).json +23943 -0
  35. share/occ/basis/def2-svp.json +24888 -0
  36. share/occ/basis/def2-svpd.json +19623 -0
  37. share/occ/basis/def2-tzvp.json +29879 -0
  38. share/occ/basis/def2-tzvpd.json +23680 -0
  39. share/occ/basis/def2-tzvpp.json +31380 -0
  40. share/occ/basis/def2-tzvppd.json +24937 -0
  41. share/occ/basis/def2-universal-jfit.json +32154 -0
  42. share/occ/basis/def2-universal-jkfit.json +66233 -0
  43. share/occ/basis/mini.json +15814 -0
  44. share/occ/basis/pcseg-0.json +5178 -0
  45. share/occ/basis/pcseg-1.json +6138 -0
  46. share/occ/basis/pcseg-2.json +8682 -0
  47. share/occ/basis/pcseg-3.json +12258 -0
  48. share/occ/basis/sto-3g.json +6013 -0
  49. share/occ/basis/thakkar.json +44708 -0
  50. share/occ/solvent/dielectric_constants.json +1971 -0
  51. share/occ/solvent/dielectrics.json +181 -0
  52. share/occ/solvent/draco.json +210 -0
  53. share/occ/solvent/smd.json +1971 -0
share/occ/solvent/dielectrics.json ADDED
@@ -0,0 +1,181 @@
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+ {
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+ "benzene": 2.2706,
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+ "benzonitrile": 25.592,
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+ "benzyl chloride": 6.7175,
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+ "1-bromo-2-methylpropane": 7.7792,
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+ "bromobenzene": 5.3954,
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+ "1-bromopropane": 8.0496,
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+ "n-butylbenzene": 2.360,
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+ "1-chloropentane": 6.5022,
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+ "1-chloropropane": 8.3548,
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+ "cis-decalin": 2.2139,
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+ "trans-decalin": 2.1781,
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+ "decalin (cis-trans mixture)": 2.196,
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+ "cis-dichloroethylene": 9.200,
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+ "trans-dichloroethylene": 2.140,
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+ "dichloromethane": 8.930,
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+ "diethyl sulfide": 5.723,
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+ "diisopropyl ether": 3.380,
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+ "N,N-dimethylacetamide": 37.781,
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+ "cis-1,2-dimethylcyclohexane": 2.060,
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+ "N,N-dimethylformamide": 37.219,
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+ "2,4-dimethylpentane": 1.8939,
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+ "2,4-dimethylpyridine": 9.4176,
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+ "2,6-dimethylpyridine": 7.1735,
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+ "1,4-dioxane": 2.2099,
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+ "diphenyl ether": 3.730,
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+ "n-dodecane": 2.0060,
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+ "1,2-ethanediol": 40.245,
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+ "ethanol": 24.852,
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+ "ethyl acetate": 5.9867,
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+ "ethylbenzene": 2.4339,
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+ "ethylphenyl ether": 4.1797,
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+ "fluorobenzene": 5.420,
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+ "1-fluorooctane": 3.890,
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+ "formamide": 108.94,
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+ "formic acid": 51.100,
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+ "n-heptane": 1.9113,
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+ "1-heptanol": 11.321,
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+ "2-heptanone": 11.658,
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+ "4-heptanone": 12.257,
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+ "n-hexadecane": 2.0402,
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+ "2-hexanone": 14.136,
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+ "1-hexene": 2.0717,
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+ "1-iodobutane": 6.173,
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+ "iodoethane": 7.6177,
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+ "1-iodohexadecane": 3.5338,
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+ "iodomethane": 6.8650,
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+ "1-iodopentane": 5.6973,
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+ "1-iodopropane": 6.9626,
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+ "isopropylbenzene": 2.3712,
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+ "p-isopropyltoluene": 2.2322,
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+ "mesitylene": 2.2650,
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+ "methanol": 32.613,
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+ "2-methoxyethanol": 17.200,
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+ "methyl acetate": 6.8615,
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+ "methyl benzoate": 6.7367,
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+ "methyl butanoate": 5.5607,
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+ "methyl formate": 8.8377,
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+ "4-methyl-2-pentanone": 12.887,
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+ "methyl propanoate": 6.0777,
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+ "2-methyl-1-propanol": 16.777,
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+ "2-methyl-2-propanol": 12.470,
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+ "N-methylaniline": 5.9600,
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+ "methylcyclohexane": 2.024,
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+ "N-methylformamide (E-Z mixture)": 181.56,
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+ "2-methylpentane": 1.890,
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+ "2-methylpyridine": 9.9533,
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+ "3-methylpyridine": 11.645,
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+ "4-methylpyridine": 11.957,
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+ "nitrobenzene": 34.809,
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+ "nitroethane": 28.290,
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+ "nitromethane": 36.562,
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+ "1-nitropropane": 23.730,
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+ "2-nitropropane": 25.654,
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+ "o-nitrotoluene": 25.669,
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+ "n-nonane": 1.9605,
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+ "1-nonanol": 8.5991,
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+ "5-nonanone": 10.600,
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+ "n-octane": 1.9406,
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+ "1-octanol": 9.8629,
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+ "2-octanone": 9.4678,
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+ "n-pentadecane": 2.0333,
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+ "1-pentanol": 15.130,
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+ "2-pentanone": 15.200,
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+ "3-pentanone": 16.780,
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+ "1-pentene": 1.9905,
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+ "E-2-pentene": 2.051,
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+ "pentyl acetate": 4.7297,
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+ "pentylamine": 4.2010,
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+ "perfluorobenzene": 2.029,
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+ "phenylmethanol": 12.457,
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+ "propanal": 18.500,
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+ "propanoic acid": 3.440,
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+ "1-propanol": 20.524,
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+ "2-propanol": 19.264,
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+ "propanonitrile": 29.324,
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+ "2-propen-1-ol": 19.011,
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+ "propyl acetate": 5.5205,
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+ "propylamine": 4.9912,
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+ "pyridine": 12.978,
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+ "tetrachloroethene": 2.268,
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+ "tetrahydrofuran": 7.4257,
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+ "tetrahydrothiophene-S,S-dioxide": 43.962,
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+ "tetralin": 2.771,
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+ "thiophene": 2.7270,
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+ "thiophenol": 4.2728,
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+ "toluene": 2.3741,
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+ "tributyl phosphate": 8.1781,
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+ "1,1,1-trichloroethane": 7.0826,
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+ "1,1,2-trichloroethane": 7.1937,
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+ "trichloroethene": 3.422,
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+ "triethylamine": 2.3832,
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+ "2,2,2-trifluoroethanol": 26.726,
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+ "1,2,4-trimethylbenzene": 2.3653,
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+ "2,2,4-trimethylpentane": 1.9358,
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+ "n-undecane": 1.9910,
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+ "m-xylene": 2.3478,
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+ "o-xylene": 2.5454,
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+ "p-xylene": 2.2705,
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+ "xylene": 2.3879,
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+ "water": 78.400
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+ }
share/occ/solvent/draco.json ADDED
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