Direct energy minimization of self-consi
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Piercarlo Fantucci; Stefano Polezzo; Laura Trombetta
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Article
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1981
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John Wiley and Sons
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English
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## Abstract In the frame of direct minimization of MCโSCF energy by an orthogonal transformation of the basis, a new procedure for iteratively solving the orbital equations is presented, in which the orthogonal matrix is calculated by the singular value and vector decomposition of a nonsymmetric ma