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Quantum-chemical study of the properties of the excited states of organic molecules. II. Calculations of transition energies and geometries of molecules in the excited states by the electron-hole potential method

J. Danciger and O. Kyseľ

Polymer Institute, Centre for Chemical Research, Slovak Academy of Sciences, CS-842 36 Bratislava


Abstract: The electron-hole potential (EHP) one-configuration SCF method, where the energy of the chosen excited state is optimized, was investigated within semiempirical INDO parametrization. The method was tested for the calcn. of excitation energies and geometry in the lowest excited states of mols. (derivs. of formaldehyde, propynal, benzaldehyde, carbon dioxide, ketene, ammonia, and hydrogen cyanide). A comparison of the results of the EHP method, with virtual orbitals (VO) approach and with singly excited CI (SECI) a qual. improvement of the EHP results over the VO method. The EHP results are qual. comparable with those of SECI; the EHP method has an advantage of simplicity and computer time saving. This advantage is esp. important for the larger AO basis (larger systems, ab initio calcns. in extended AO bases, etc.).

Full paper in Portable Document Format: 381a19.pdf


Chemical Papers 38 (1) 19–31 (1984)

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