DENSITY-FUNCTIONAL THEORY - EXCITED-STATES AND SPIN ANNIHILATION

Authors
CRAMER CJ DULLES FJ GIESEN DJ ALMLOF J
Citation
Cj. Cramer et al., DENSITY-FUNCTIONAL THEORY - EXCITED-STATES AND SPIN ANNIHILATION, Chemical physics letters, 245(2-3), 1995, pp. 165-170
Citations number
34
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
245
Issue
2-3
Year of publication
1995
Pages
165 - 170
Database
ISI
SICI code
0009-2614(1995)245:2-3<165:DT-EAS>2.0.ZU;2-Y
Abstract
A spin-annihilation technique for a single determinant formed from Koh n-Sham orbitals is described for the calculation of excited state sing let energies. This procedure accurately calculates the 1 B-1(u) <-- 1 (1)A(g) vertical transition for s-trans-1,3-butadiene using the Becke- Lee-Yang Parr (BLYP) functional. For this system, extrapolating from t riplet and 50:50 B-u state energies gives poor results at either the U HF or BLYP levels; spin-annihilated Hartree-Fock theory is similarly u nsuccessful.