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Programs for calculating the frequency and intensity of the spectral bands of singlet-singlet electronic transitions by a version of the CNDO method on the basis of the s, p, and d orbitals with allowance for configuration interaction

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Literature Cited

  1. G. A. Segal (ed.), Semiepirical Methods of Electron Calculation, Plenum Publ. (1977).

  2. M. B. Robin, Higher Excited States of Polyatomic Molecules, Vol. 1, Academic Press (1974–75), p. 349.

    Google Scholar 

  3. S. G. Gagarin and R. Z. Zakharyan, Collection of Annotations and Programs for Molecular Spectroscopy [in Russian], Rotaprint, IOKh, Sib. Otd., Akad. Nauk SSSR, Novosibirsk (1977), p. 92.

    Google Scholar 

  4. V. A. Kuz'mitskii, Collection of Annotations and Programs for Molecular Spectroscopy [in Russian], Rotaprint, IOKh, Sib. Otd., Akad. Nauk SSSR, Novosibirsk (1977), p. 96.

    Google Scholar 

  5. “Information on programs for quantum-chemical calculations of the electronic structure of molecular systems”, Zh. Strukt. Khim.,23, No. 3, 175 (1982).

  6. D. E. Parry, Theor. Chim. Acta (Berl.),60, 173 (1981).

    Google Scholar 

  7. G. Höjer and S. Meza, Acta Chem. Scand.,26, 3723 (1972).

    Google Scholar 

  8. É. A. Kirichenko and A. I. Ermakov, Zh. Fiz. Khim.,50, No. 9, 2381 (1976); É. A. Kirichenko, A. I. Ermakov, and N. I. Pimkin, Fourth International Conference on the Application of Computers in Chemistry and Chemical Education. Abstracts [in Russian], Novosibirsk (1978).

    Google Scholar 

  9. V. A. Gubanov, V. P. Zhukov, and A. O. Litinskii, Semiempirical Molecular Orbital Methods in Quantum Chemistry [in Russian], Nauka, Moscow (1976), p. 57.

    Google Scholar 

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Translated from Zhurnal Strukturnoi Khimii, Vol. 26, No. 1, pp. 142–144, January–February, 1985.

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Ermakov, A.I., Kirichenko, É.A. & Makrushin, N.A. Programs for calculating the frequency and intensity of the spectral bands of singlet-singlet electronic transitions by a version of the CNDO method on the basis of the s, p, and d orbitals with allowance for configuration interaction. J Struct Chem 26, 122–124 (1985). https://doi.org/10.1007/BF00747778

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  • DOI: https://doi.org/10.1007/BF00747778

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