Ítem
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Salvador Sedano, Pedro
Mayer, István |
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| 2004 | |
| 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 | |
| application/pdf | |
| 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 | |
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0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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| http://hdl.handle.net/10256/3289 | |
| eng | |
| American Institute of Physics | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1650306 Articles publicats (D-Q) |
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| © Journal of Chemical Physics, 2004, vol. 120, núm. 13, p. 5882-5889 | |
| Tots els drets reservats | |
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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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| Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
