Spin contamination in density functional theory
β Scribed by Jon Baker; Andrew Scheiner; Jan Andzelm
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 773 KB
- Volume
- 216
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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) function
Starting from a formally exact density-functional representation of the frequencydependent linear density response and exploiting the fact that the latter has poles at the true excitation energies, we develop a density-functional method for the calculation of excitation energies. Simple additive cor