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We present methodologies for calculating the direct correlation function,c(1,2), the cavity function, y(1,2), and the bridge function, b(1,2), formolecular liquids, from Monte Carlo simulations. As an example we presentresults for the isotropic hard spheroid fluid with elongation e=3. Thesimulation data are compared with the results from integral equation theory. Inparticular, we solve the Percus-Yevick and Hypernetted Chain equations. Inaddition, we calculate the first two terms in the virial expansion of thebridge function and incorporate this into the closure. At low densities, thebridge functions calculated by theory and from simulation are in goodagreement, lending support to the correctness of our numerical procedures. Athigher densities, the hypernetted chain results are brought into closeragreement with simulation by incorporating the approximate bridge function, butsignificant discrepancies remain.Comment: 10 pages, 7 figures. Submitted to Phys. Rev.

Structure of molecular liquids: Cavity and bridge functions of the hard spheroid fluid