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Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
Salvador Sedano, Pedro; Mayer, István
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
2011-03-26
Anàlisi d'error (Matemàtica)
Dinàmica molecular
Models matemàtics
Pertorbació (Matemàtica)
Sistemes hamiltonians
Error analysis (Mathematics)
Hamiltonian systems
Mathematical models
Molecular dynamics
Perturbation (Mathematics)
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Article
American Institute of Physics
         

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