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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

American Institute of Physics

Autor: Salvador Sedano, Pedro
Mayer, István
Resum: 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
Accés al document: http://hdl.handle.net/2072/116810
Llenguatge: eng
Editor: American Institute of Physics
Drets: Tots els drets reservats
Matèria: Anàlisi d’error (Matemàtica)
Dinàmica molecular
Models matemàtics
Pertorbació (Matemàtica)
Sistemes hamiltonians
Error analysis (Mathematics)
Hamiltonian systems
Mathematical models
Molecular dynamics
Perturbation (Mathematics)
Títol: Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

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