Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used
Semiempirical calculations of the electronically excited states of organometallic compounds: Selection of configuration interaction basis sets
โ Scribed by O. V. Sizova; A. I. Panin; V. I. Baranovskii; N. V. Ivanova
- Book ID
- 110572494
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1996
- Tongue
- English
- Weight
- 838 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0022-4766
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Ab initio extcnsivc configuration interaction calculations were wrried out on the n-electron stsies of benzene. Among the three = -+ T;\*(elg+ e,,) sinplet states, 'BzU(SI). 'B1,(SI), and 'El, (S ), the TY\* orbital WZF found tc 3 b2 valence-like in S, and Sz, but diffuse in S3. All three correspon
Relativisuc configuration interaction calculations are described for stx low-lying elertroruc states of J-II. The spearox+ proper~~~ or these states are calculated and compared with available experimental results. 1\_ Intioduction The hydrogen iodide molecule has been of considerable experimental an