We present an overview of the discrete variational method for calculating orbital states of a molecular cluster in the local density approximation. Then we introduce a new method of embedding a finite molecular cluster in a crystal lattice. This new technique of cluster weighting is based on the bulk stoichiometry of the crystal and the Mulliken populations for chemically complete atomsmdash;those atoms that have all their covalently bonded nearest neighboring atoms also in the cluster. We have applied our new approach to calculate linearhyphen;combinationhyphen;ofhyphen;atomichyphen;orbitals ground states for seven copper oxide crystals and Cu metal. The average net Mulliken charges calculated for Cu atoms in this way are shown to correlate well with the observed energies of the CuKedge feature in xhyphen;ray absorption spectra of these materials. Several of these compounds are important to understanding the highTcsuperconductivity of copper oxides.
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