I want to make a plot like the one in the picture, with bond lengths on top and a second one with bond angles. Again, plotting the molecule, calculating the bond angles and lengths is easy.
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The only proper way to do it ab initio is to calculate the energy (E) for various internuclear distances (R) and then to approximate the equilibrium bond length by choosing the distance which has the lowest energy, or by fitting the E (R) points to something like a Morse potential (which is decent for short-distances), Lennard-Jones potential (which is decent for large distances), or the one ...
Laplacian Bond Order This method is an extension of the QTAIM (Quantum Theory of Atoms In Molecules) concept of using the Laplacian of the electron density $\nabla^2\rho$ to characterize bonding. Standard QTAIM just uses the value of $\nabla^2\rho$ at bond critical points (minimum electron density along the bond, max along orthogonal directions), but these values are unintuitive and often don ...