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Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, Roland Lindh, Francesco Aquilante, Simen Reine and Thomas Bondo Pedersen Attractive electron–electron interactions within robust local fitting approximations Journal of Computational Chemistry 34

Version of Record online: 3 APR 2013 | DOI: 10.1002/jcc.23284

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Using robust local fitting procedures to approximate two-electron integrals, self-consistent field iterations may fail to converge as a result of effectively attractive electronic interactions. Convergence is recovered when the negative eigenvalues of the approximate two-electron integral matrix become sufficiently small. This is guaranteed when the auxiliary basis set is locally (near-) complete, which may be achieved using Cholesky decomposition techniques.

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