title: Fast orbital localization scheme in molecular fragments resolution.
abstract: The method for localizing orbitals on a set of predefined molecular fragments is introduced. Regional localized molecular orbitals (RLMO) are obtained through block diagonalization of the one-electron density matrix and further refinement of the resulting eigenvectors. The algorithm is fast and reliable, as is illustrated by a few examples. Potential applications range from conceptual insight into a chemical bonding to reduced scaling computational techniques. RLMOs are particularly well suited for fragmentation computational methods and for exploiting the locality of electronic correlation in post-HF methods.
authors: K. Guminski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Cracow, Poland. desilva@chemia.uj.edu.pl
authors: Piotr
authors: P
authors: de Silva
authors: Marek
authors: M
authors: Giebułtowski
authors: Jacek
authors: J
authors: Korchowiec