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Article Dans Une Revue Journal of Computational Chemistry Année : 2011

Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work

Antonio Monari
Stefano Evangelisti

Résumé

This works tries to establish the performance of truncated CI calculations on the evaluation of magnetic coupling parameters with respect to available FCI estimates on a set of carbon-beryllium clusters. First-, second- and third-neighbor magnetic coupling constants have been evaluated and many body effective parameters as the cyclic terms. They result from the fitting of the low-lying states to the eigenvalues of an extended Heisenberg Hamiltonian, involving not only two-body isotropic terms but also cyclic terms. SDCI and DDCI calculations have been carried out and their performance compared with FCI ones. The impact of the basis set choice and size-consistency errors have been explored.

Dates et versions

hal-00873642 , version 1 (16-10-2013)

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Carmen J. Calzado, Antonio Monari, Stefano Evangelisti. Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work. Journal of Computational Chemistry, 2011, 32 (2), pp.315-324. ⟨10.1002/jcc.21623⟩. ⟨hal-00873642⟩
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