## Abstract Time‐dependent density functional (TD‐DFT) and perturbation theory‐based outer valence Green functions (OVGF) methods have been tested for calculations of excitation energies for a set of radicals, molecules, and model clusters simulating points defects in silica. The results show that
✦ LIBER ✦
Generalization of Dewar's half-electron method for calculating energies of open-shell electronic states
✍ Scribed by F.O. Ellison; F.M. Matheu
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 331 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0009-2614
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Wafaa M. Fawzy; Reham M. Reda
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⚖ 137 KB
An effective Hamiltonian for calculating rotational energy levels of an open-shell diatomic molecule, in a 2Sϩ1 ⌺ electronic state, weakly bonded to a closed-shell partner was presented (W. M. Fawzy, J. Mol. Spectrosc. 191, 68 -80 (1998)). The Hamiltonian was given as H ϭ H ev ϩ H rot ϩ H sr ϩ H ss