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Pinned

  1. MollerPlesset2 MollerPlesset2 Public

    Containing an independent project to calculate the MP2 energy of water molecules, values of certain integrals (overlap, etc) given.

    Python

  2. natural_isotope_correction natural_isotope_correction Public

    Corrects isotope abundances from labelling experiments for natural isotope abundances

    R 2