Ionizations and some lower singlet valence and Rydberg excitations of naphthalene are studied by the SAC/SAC CI method with 100 (44 n + 56 o) active MOs. A systematic assignment of the ionization spectra is given. In particular, assignments are given for the peaks in the 13-20 eV region. A large o-e
Cluster expansion of the wavefunction: Valence and Rydberg excitations of trans- and cis-butadiene
β Scribed by O. Kitao; H. Nakatsuji
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 454 KB
- Volume
- 143
- Category
- Article
- ISSN
- 0009-2614
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Clectron correlatton efiects on mner-valence lonizatlon and its satelhtes III water are studled by syxmetry\_ad3ptedcluster (SW and SAC Cl theoncs. The cluster approximation of electron seems co be adequate even for the shake-up (simultaneous lonnxion-excnation) process as it is ior ordinary excitat
## Abstract The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space selfβconsistent field and completed active space second order perturbation methods with the atomic natural orbital (ANOβL) basis set. Through calculations of vertical excitat