Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes
β Scribed by Del Bene, Janet E.; Watts, John D.; Bartlett, Rodney J.
- Book ID
- 115514131
- Publisher
- American Institute of Physics
- Year
- 1997
- Tongue
- English
- Weight
- 439 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.473245
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Excitation spectra of van der Waals (vdW) clusters show spectral shifts due to change in the stabilization energy in the ground and excited state. Ab initio calculations are applied to determine the structure and vibrational frequencies of vdW clusters like benzene...Ar and benzene...Ar 2 in the ele
An open-shell coupled-cluster method for the direct calculation of excitation energies is presented. As a first test, applications to atomic Be and Ne are carried out, with exact inclusion of T, and T2 operators and lowest-order inclusion of T3. Quasicomplete model spaces are used. Two ionization p