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Semiempirical LCAO Methods for Molecules and Periodic Systems

  • Robert A. Evarestov
Chapter
Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 153)

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).

Keywords

Translation Vector Periodic Boundary Condition Primitive Unit Cell Hamiltonian Matrix Element Infinite Crystal 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Robert A. Evarestov
    • 1
  1. 1.St. Petersburg State University Chemistry DepartmentStary Peterghof UniversityPetersburgRussia

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