Dipole moments in excited state DFT calculations

Roger D. Amos*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    27 Citations (Scopus)


    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 languageEnglish
    Pages (from-to)612-615
    Number of pages4
    JournalChemical Physics Letters
    Issue number5-6
    Publication statusPublished - 16 Oct 2002


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