Extremely localized nonorthogonal orbitals by the pairing theorem

✍ Scribed by T. Zoboki; I. Mayer

• Book ID: 102305920
• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 150 KB
• Volume: 32
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21654

✦ Synopsis

Abstract

Using the concepts of Löwdin pairing theorem, a method is developed to calculate extremely localized, but nonorthogonal, sets of molecular orbitals and their strictly localized counterparts. The method is very suitable to study to what extent a given model of bonding in a given molecule can be considered adequate from the point of view of the actual LCAO‐MO (Hartree Fock or DFT) wave function and is expected to be useful for doing local approximations of electron correlation. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010.