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Hi!
How do you calculate the lattice energies for molecular crystals?
For example, I have a system of alpha-glycine crystals (for example, a slab of 420 crystalline molecules).
Each unit cell has 4 glycine molecules.
How do I calculate its lattice energy (i.e. the energy to bring the molecules from infinity into the lattice)?
Should I include the LJ(SR) and Coulomb(SR) terms?
Regards,
Adam
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