Scientific article

Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes

Published inInternational journal of quantum chemistry, vol. 51, no. 1, p. 13-25
Publication date1994

Full configuration interaction (FCI) calculations are reported for the closed-shell cyclic polyenes CNHN (N = 6, 10, 14, 18) in the Pariser-Parr-Pople (PPP) approximation, as a function of the hopping parameter. A wide range of values of is considered, from a highly correlated situation, = 0, to a very weakly correlated limit, = -10 eV. An estimate of the role of higher than two-body connected cluster components was done, through a partial (i.e., limited to two-body terms in the exponent) cluster analysis performed on the FCI wave function. The comparison with the approximate coupled pair theory that accounts for quadruply excited clusters [see P. Piecuch and J. Paldus, Theor. Chim. Acta 78, 65 (1990)] shows a good agreement in the whole range of the hopping parameter, particularly when the contribution of connected triples excitations is also taken into account.

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Citation (ISO format)
BENDAZZOLI, Gian Luigi, EVANGELISTI, Stefano, GAGLIARDI, Laura. Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes. In: International journal of quantum chemistry, 1994, vol. 51, n° 1, p. 13–25. doi: 10.1002/qua.560510104
ISSN of the journal0020-7608

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