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American Institute of Physics, The Journal of Chemical Physics, 13(120), p. 5882

DOI: 10.1063/1.1650306

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Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

Journal article published in 2004 by Pedro Salvador Sedano ORCID, István Mayer
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The basis set superposition error-free second-order Møller-Plesset perturbation theory of intermolecular interactions, based on the "chemical Hamiltonian approach," which has been introduced in Part I, is applied here to open-shell systems by using a new, effective computer realization. The results of the numerical examples considered (CH(4) em leader HO, NO em leader HF) showed again the perfect performance of the method. Striking agreement has again been found with the results of the a posteriori counterpoise correction (CP) scheme in the case of large, well-balanced basis sets, which is also in agreement with a most recent formal theoretical analysis. The difficulties of the CP correction in open-shell systems are also discussed.