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A more thorough method would be to work out the density of the surroundings. This requires defining atoms as Gaussians though and some cutoff function to determine the range in which to evaluate this.
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nedtaylor commentedon Dec 2, 2024
A more thorough method would be to work out the density of the surroundings. This requires defining atoms as Gaussians though and some cutoff function to determine the range in which to evaluate this.