My watch list
my.chemeurope.com  
Login  

Localized molecular orbitals



Localized molecular orbitals (LMO) are obtained by unitary transformation upon a set of canonical molecular orbitals (CMO). The transformation usually involves the optimization (either minimization or maximization) of the expectation value of a specific operator. The generic form of the localization potential is:

\langle \hat{L} \rangle = \sum_{i=1}^{n} \langle \phi_i \phi_i | \hat{L} | \phi_i \phi_i \rangle,

where \hat{L} is the localization operator and φi is a molecular spatial orbital. Many methodlogies have been developed during the past decades, and they all differ in the form of \hat{L}. The most commonly used localization methods are those developed by Ruedenberg et al. and by Boys et al..

 
This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Localized_molecular_orbitals". A list of authors is available in Wikipedia.
Your browser is not current. Microsoft Internet Explorer 6.0 does not support some functions on Chemie.DE