Attractive electron–electron interactions within robust local fitting approximations (pages 1486–1496)
Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, Roland Lindh, Francesco Aquilante, Simen Reine and Thomas Bondo Pedersen
Version of Record online: 3 APR 2013 | DOI: 10.1002/jcc.23284
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.