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

88 Scopus citations

Abstract

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
Volume245
Issue number2-3
DOIs
StatePublished - Oct 27 1995

Fingerprint

Dive into the research topics of 'Density functional theory: excited states and spin annihilation'. Together they form a unique fingerprint.

Cite this