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Dipole moments in excited state DFT calculations

Amos, Roger

Description

A comparison is made between dipole moments calculated with and without the relaxation terms in the one-particle density matrix in excited state DFT calculations. It is concluded that there is a significant difference, and that results which do not include relaxation effects should not be used.

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/74433
Source: Chemical Physics Letters
DOI: 10.1016/S0009-2614(02)01349-0

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