Application of perturbation theory to the limitation of the extent of the configuration interaction

A method for the limitation of the extent of the configuration interaction is described, giving results which are practically equal to those obtained by taking into account all configurations. This approach provides the principal possibility for the most exact calculation through configuration inter...

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Bibliographic Details
Published in:Chemical physics letters 1972-10, Vol.16 (2), p.349-352
Main Authors: Fratev, F., Hiebaum, G., Gochev, A.
Format: Article
Language:English
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Summary:A method for the limitation of the extent of the configuration interaction is described, giving results which are practically equal to those obtained by taking into account all configurations. This approach provides the principal possibility for the most exact calculation through configuration interaction of the correlation corrections of the energy and the electron structure of the lowest excited states of the larger (more than 20 atoms) molecules. Such a possibility is of great importance in the interpretation of the photochemical properties of compounds.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(72)80290-2