Semiempirical LCAO Methods for Molecules and Periodic Systems

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Abstract

The limitations of the first-principles HF LCAO calculations of the periodic systems are caused mainly by the necessity to evaluate of multicenter two-electron integrals whose number grows proportionally as N4 (N is the number of AOs used).

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Evarestov, R. A. (2012). Semiempirical LCAO Methods for Molecules and Periodic Systems. In Springer Series in Solid-State Sciences (Vol. 153, pp. 207–249). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-3-642-30356-2_6

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