## Abstract The computational considerations involved in calculating ordinary and rotatory intensities and electronic excitation energies in the random phase approximation (RPA) are examined. We employ a localized orbital formulation in order to analyze the results in terms of local and charge‐tran
✦ LIBER ✦
Large-scale RPA calculations of chiroptical properties of organic molecules: Program RPAC
✍ Scribed by Thomas D. Bouman; Aage E. Hansen; Bjørn Voigt; Sten Rettrup
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 30 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0020-7608
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## The topic of this paper is bipolar organic compounds containing both charged electron donor and electron acceptor groups interconnected by various kinds of bridges (-D-X-A ). Such betaines are subject to photoinduced intramolecular electron transfer (PIET), large change in dipole moment in the