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Dipole moments in excited state DFT calculations

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Date

2002

Authors

Amos, Roger

Journal Title

Journal ISSN

Volume Title

Publisher

Elsevier

Abstract

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.

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Keywords

Citation

URI

http://hdl.handle.net/1885/74433

Collections

ANU Research Publications

Source

Chemical Physics Letters

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1016/S0009-2614(02)01349-0

Restricted until

2037-12-31

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