Abstract
AbstractAn orthogonalization procedure is presented that allows construction of at least (n−m) vectors orthogonal to {Xj}, j equals; 1, m, by linear combinations solely among {ηi}, i equals; 1, n, n>m, and 〈Xj/ηi〉≠0. An important application of the procedure is in effective core potential methods for which valence orbitals can be constructed that are orthogonal to the core orbitals and yet involve no component of the core. Thus, a separate calculation for only the valence electrons can be performed without any explicit reference to the core electrons (orbitals).
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