Para acceder a los documentos con el texto completo, por favor, siga el siguiente enlace: http://hdl.handle.net/10256/3289
|
Título:
|
Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
|
|
Autor/a:
|
Salvador Sedano, Pedro; Mayer, István
|
|
Abstract:
|
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 |
|
Fecha de creación:
|
26-03-2011 |
|
Materia(s):
|
-Anàlisi d'error (Matemàtica)
-Dinàmica molecular
-Models matemàtics
-Pertorbació (Matemàtica)
-Sistemes hamiltonians
-Error analysis (Mathematics)
-Hamiltonian systems
-Mathematical models
-Molecular dynamics
-Perturbation (Mathematics) |
|
Derechos:
|
Tots els drets reservats |
|
Tipo de documento:
|
Artículo |
|
Editor:
|
American Institute of Physics
|
|
Compartir:
|
|
Mostrar el registro completo del ítem
