The elusive excited states of bithiophene: a CASPT2 detective story
β Scribed by Marcin Andrzejak; Henryk A. Witek
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 513 KB
- Volume
- 129
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
CASPT2 calculations based on CASSCF reference wavefunctions, using large atomic natural orbital basis sets, are reported for the lowest excited states of H2Fe(CO) 4. The excitation energies obtained with this accurate method are compared to the values from multireference contracted CI calculations b
## Abstract Using the complete active space selfβconsistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO^+^ cation, and OClO^β^ anion were calculated, respectively. Taking the further correlation effects into account, the seco