Application of spin-restricted open-shell Kohn-Sham method to atomic and molecular multiplet states

Michael Filatov*, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

126 Scopus citations

Abstract

A recently proposed spin-restricted open-shell Kohn-Sham (ROKS) method is applied to investigate various atomic and molecular multiplet states. A wide range of multiplets is considered: multiplet terms for which the spin-restricted open-shell theory of Roothaan applies, as well as state situations which cannot be described by Roothaan's theory (e.g., states of square cyclobutadiene, etc.). Problems associated with the use of approximate density functionals and possible perspectives of the ROKS method are discussed.

Original languageEnglish
Pages (from-to)116-125
Number of pages10
JournalJournal of Chemical Physics
Volume110
Issue number1
DOIs
StatePublished - 1999

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