Auxiliary Density Perturbation Theory for Restricted Open-Shell Systems
The recently developed approach to auxiliary density perturbation theory (J. Chem. Phys. 2008, 128, 134105) for the purpose of calculating molecular properties is here extended to include open-shell systems. Both unrestricted and restricted formalisms are considered. A linear equation system, twice...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2012 |
| País: | México |
| Institución: | Universidad de Guadalajara |
| Repositorio: | Redalyc-UDG |
| OAI Identifier: | oai:redalyc.org:47524533015 |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=47524533015 |
| Access Level: | acceso abierto |
| Palabra clave: | Química Open shell Theory Perturbation Auxiliary Density |
| Sumario: | The recently developed approach to auxiliary density perturbation theory (J. Chem. Phys. 2008, 128, 134105) for the purpose of calculating molecular properties is here extended to include open-shell systems. Both unrestricted and restricted formalisms are considered. A linear equation system, twice as large as the auxiliary function set is obtained in both cases. For the first time, the formulation for auxiliary density perturbation theory for restricted open-shell formalism is derived. |
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