Dipole moments in excited state DFT calculations

Roger D. Amos

doi:10.1016/S0009-2614(02)01349-0

Dipole moments in excited state DFT calculations

Roger D. Amos^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

27 Citations (Scopus)

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.

Original language	English
Pages (from-to)	612-615
Number of pages	4
Journal	Chemical Physics Letters
Volume	364
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(02)01349-0
Publication status	Published - 16 Oct 2002

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Dipole moments in excited state DFT calculations

Abstract

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