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

Gilbert, Andrew; Besley, Nicholas; Gill, Peter

Description

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
URI: http://hdl.handle.net/1885/54751
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp801738f

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