Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities
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Data
2012-05-24Autor
Modrzejewski, Marcin
Rajchel, Łukasz
Szczęśniak, Małgorzata M.
Chałasiński, Grzegorz
Metadane
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Comprehensive tests within a diverse set of noncovalently bonded systems are carried out to assess the performance of the recently-developed dispersion-free approach in the framework of density functional theory [Ł. Rajchel, P. Żuchowski, M. Szczęśniak, and G. Chałasiński, Phys. Rev. Lett. 104, 163001 (2010)]10.1103/PhysRevLett.104.163001. A numerical algorithm which cures the convergence problems of the previous implementation is presented.
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