TY - JOUR
T1 - Density functional theory
T2 - excited states and spin annihilation
AU - Cramer, Christopher J.
AU - Dulles, Frederic J.
AU - Giesen, David J.
AU - Almlöf, Jan
PY - 1995/10/27
Y1 - 1995/10/27
N2 - 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.
AB - 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.
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U2 - 10.1016/0009-2614(95)01008-W
DO - 10.1016/0009-2614(95)01008-W
M3 - Article
AN - SCOPUS:0000576127
SN - 0009-2614
VL - 245
SP - 165
EP - 170
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2-3
ER -