Skip navigation
Skip navigation

Self-consistent field calculations of excited states using the maximum overlap method (MOM).

Gilbert, Andrew; Besley, Nicholas; Gill, Peter


We present a simple algorithm, which we call the maximum overlap method (MOM), for rinding excited-state solutions to self-consistent field (SCF) equations. Instead of using the aufbau principle, the algorithm maximizes the overlap between the occupied orbitals on successive SCF iterations. This prevents variational collapse to the ground state and guides the SCF process toward the nearest, rather than the lowest energy, solution. The resulting excited-state solutions can be treated in the same...[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp801738f


File Description SizeFormat Image
01_Gilbert_Self-consistent_field_2008.pdf313.22 kBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator