Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
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 t...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2004 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/3289 |
| Acceso en línea: | http://hdl.handle.net/10256/3289 |
| Access Level: | acceso abierto |
| Palabra clave: | Anàlisi d'error (Matemàtica) Dinàmica molecular Models matemàtics Pertorbació (Matemàtica) Sistemes hamiltonians Error analysis (Mathematics) Hamiltonian systems Mathematical models Molecular dynamics Perturbation (Mathematics) |
| Sumario: | 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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