Fig. 3: Analysis of the (6,6) CAS-CI wavefunction by Metropolis sampling.
From: The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction
The populations in the Voronoi cells, corresponding to eclipsed (black) and staggered (red) arrangements of the C–C bonding electrons, are plotted for three truncations of the (6,6) CAS-CI wavefunction sum, as a function of the Monte Carlo step number, \(k\): a 7 configurations, b 11 configurations, c 21 configurations.
