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

The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones

© Journal of Chemical Physics, 2004, vol. 120, núm. 13, p. 5882-5889

American Institute of Physics

Author: Salvador Sedano, Pedro
Mayer, István
Date: 2004
Abstract: The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones
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Citation: Salvador, P., i Mayer, I. (2004). Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems. Journal of Chemical Physics, 120 (13), 5882-5889. Recuperat 23 març 2011 a, http://link.aip.org/link/doi/10.1063/1.1650306
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3289
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1650306
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2004, vol. 120, núm. 13, p. 5882-5889
Rights: Tots els drets reservats
Subject: Anàlisi d’error (Matemàtica)
Dinàmica molecular
Models matemàtics
Pertorbació (Matemàtica)
Sistemes hamiltonians
Error analysis (Mathematics)
Hamiltonian systems
Mathematical models
Molecular dynamics
Perturbation (Mathematics)
Title: Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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