Fast orbital localization scheme in molecular fragments resolution

Piotr de Silva, Marek Giebultowski, Jacek Korchowiec

Research output: Contribution to journalJournal articleResearchpeer-review


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.
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Issue number2
Pages (from-to)546-552
Number of pages7
Publication statusPublished - 2012
Externally publishedYes


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