Density functional theory: excited states and spin annihilation

Christopher J. Cramer, Frederic J. Dulles, David J. Giesen, Jan Almlöf

Research output: Contribution to journalArticlepeer-review

89 Scopus citations


A spin-annihilation technique for a single determinant formed from Kohn-Sham orbitals is described for the calculation of excited state singlet energies. This procedure accurately calculates the 1 1Bu ← 1 1Ag vertical transition for s-trans-1,3-butadiene using the Becke-Lee-Yang Parr (BLYP) functional. For this system, extrapolating from triplet and 50:50 Bu state energies gives poor results at either the UHF or BLYP levels; spin-annihilated Hartree-Fock theory is similarly unsuccessful.

Original languageEnglish (US)
Pages (from-to)165-170
Number of pages6
JournalChemical Physics Letters
Issue number2-3
StatePublished - Oct 27 1995


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