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Títol:
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Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
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Autor/a:
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Salvador Sedano, Pedro; Mayer, István
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Abstract:
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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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Data de publicació:
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26-03-2011 |
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Matèries:
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-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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Drets:
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Tots els drets reservats |
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Tipus de document:
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Article |
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Publicat per:
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American Institute of Physics
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