Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?

Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?

Abstract: Unrestricted density functional theory (UDFT) can be used for the description of open-shell singlet (OSS) biradicals provided a number of precautions are considered. Biradicals that require a two-determinantal wave function (e.g. OSS state of carbenes) cannot be described by UDFT for princ...

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Bibliographic Details
Main Authors: Dieter Cremer, Michael Filatov, Elfi Kraka, Jürgen Gräfenstein
Format: Article
Language:English
Published: MDPI AG 2002-04-01
Series:International Journal of Molecular Sciences
Subjects:
Unrestricted Density Functional Theory (UDFT)
non-dynamic electron correlation
biradicals
spin contamination
Online Access:http://www.mdpi.com/1422-0067/3/4/360/

Internet

http://www.mdpi.com/1422-0067/3/4/360/

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