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Density functional theory: excited states and spin annihilation

✍ Scribed by Christopher J. Cramer; Frederic J. Dulles; David J. Giesen; Jan Almlöf

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
408 KB
Volume
245
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 IB u ~ 1 lAg vertical transition for s-trans-l,3butadiene using the Becke-Lee-Yang Parr (BLYP) functional. For this system, extrapolating from triplet and 50:50 B u state energies gives poor results at either the UHF or BLYP levels; spin-annihilated Hartree-Fock theory is similarly unsuccessful.

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