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Cr2 in density-functional theory: approximate spin projection

✍ Scribed by Kenneth E. Edgecombe; Axel D. Becke


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
392 KB
Volume
244
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


Density functional theory: excited state
✍ Christopher J. Cramer; Frederic J. Dulles; David J. Giesen; Jan AlmlΓΆf πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 408 KB

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