Cristian Guerra

Sequential Adaptive Natural Density Partitioning (AdNDP) Systematically Produces Non-N-Representable Densities

Adaptive natural density partitioning (Ad-NDP) sequentially extracts fragment natural orbitals from the one-electron density matrix. Herein, we show, with an exact and basisindependent argument, that the residual density left behind after two non-orthogonal bonding elements are e...