Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
| Data(s) |
26/03/2011
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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 |
| Identificador | |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| 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 |
