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Crystal metrics: The equilibrium shape of a crystal is dictated by the energy of its low-index crystal facets, and so one can often identify facet types just by looking at the symmetry of the crystal and the relative angles between planes. For a hexagonal crystal with a ratio of lattice parameters c/a = 1.65, compute the angles between each pair of the following set of planes: the (1012), (2112), and (0001) planes. (9 points) (Yifi Fn)
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SOLVED:(a) For a CASSCF calculation of the ground-state wavefunction of diatomic C2, describe a reasonable choice for the distribution of σand πmolecular orbitals into active, inactive and virtual orbitals. (b) How many inactive and active clectrons arc there in the calculation? (c) In an RASSCF calculation, how might the set of active orbitals be further divided?
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