README: DiatomicsΒΆ

  • Presents similar structure as 01_Atoms, but in the case of Diatomics.

  • Here now we have to define two atoms that are on each foci. Nevertheless, when the electronic structure is specified, once again, the user needs to know in advance what type of orbitals the molecule has. For example, for the different molecules presented here, the orbitals will be corresponding to sigma or pi orbitals.

  • To read more about it. Please refer to the documentation

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