Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
| Data(s) |
2004
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|---|---|
| Resumo |
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 |
| Formato |
application/pdf |
| Identificador |
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 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1650306 © Journal of Chemical Physics, 2004, vol. 120, núm. 13, p. 5882-5889 Articles publicats (D-Q) |
| Direitos |
Tots els drets reservats |
| Palavras-Chave | #Anàlisi d'error (Matemàtica) #Dinàmica molecular #Models matemàtics #Pertorbació (Matemàtica) #Sistemes hamiltonians #Error analysis (Mathematics) #Hamiltonian systems #Mathematical models #Molecular dynamics #Perturbation (Mathematics) |
| Tipo |
info:eu-repo/semantics/article |
