Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities.
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)]. A numerical algorithm which cures the convergence problems of the previous implementation is presented.
Faculty of Chemistry, University of Warsaw, 02-093 Warsaw, Pasteura 1, Poland. modrzej@tiger.chem.uw.edu.pl
Marcin
M
Modrzejewski
Łukasz
Ł
Rajchel
Małgorzata M
MM
Szczęśniak
Grzegorz
G
Chałasiński