SCF wave functions for (CuO2)n Lamella in crystal field of T' - Nd2CuO4

An SCF analysis has been carried for ensembles that simulate the CuO2 conduction layer in the tetragonal layer crystal T' - Nd2CuO4. In this work, the CuO2 layer is described by a planar macromolecule, (CuO2)n, subject to the crystal field produced by the point charges in the ionic layers of D4h symmetry. The computations were carried out with different oxygen and copper basis sets and energy convergence to less than 10-8 Hartrees. The purpose of the SCF computation was to estimate the cohesive energy of the ensembles, the electron density for the individual molecular orbitals, and the excess correlation energy, to ascertain the nature of the Cu-O bond in the conduction layer