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Dipole moments in excited state DFT calculations

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dc.contributor.authorAmos, Roger
dc.date.accessioned2015-12-13T22:28:55Z
dc.date.issued2002
dc.date.updated2015-12-11T08:42:58Z
dc.description.abstractA 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.
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/1885/74433
dc.publisherElsevier
dc.sourceChemical Physics Letters
dc.titleDipole moments in excited state DFT calculations
dc.typeJournal article
local.bibliographicCitation.lastpage615
local.bibliographicCitation.startpage612
local.contributor.affiliationAmos, Roger, Administrative Division, ANU
local.contributor.authoruidAmos, Roger, u4043941
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub4121
local.identifier.citationvolume364
local.identifier.doi10.1016/S0009-2614(02)01349-0
local.identifier.scopusID2-s2.0-0037120803
local.type.statusPublished Version

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