Integral transformation with low-order s
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Rauhut, Guntram; Pulay, Peter; Werner, Hans-Joachim
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Article
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1998
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John Wiley and Sons
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English
β 238 KB
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An algorithm is presented for the four-index transformation of Ε½ . electron repulsion integrals to a localized molecular orbital MO basis. Unlike in most programs, the first two indices are transformed in a single step. This and the localization of the orbitals allows the efficient neglect of small