An ab initio multiconfigurational description of core hole and shake up excited states in small molecules
In this contribution, equilibrium geometries and potential energy curves computed at the CASSCF level of theory for the core hole and shake up superexcited states of small size molecules will be presented. The effect of dynamic correlation on the description of these species will be discussed based...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2015 |
| País: | España |
| Institución: | Universidad Autónoma de Madrid |
| Repositorio: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.uam.es:10486/672404 |
| Acceso en línea: | http://hdl.handle.net/10486/672404 https://dx.doi.org/10.1088/1742-6596/635/11/112111 |
| Access Level: | acceso abierto |
| Palabra clave: | Potential energy Ab initio Core hole Dynamic correlation Equilibrium geometries Química |
| Sumario: | In this contribution, equilibrium geometries and potential energy curves computed at the CASSCF level of theory for the core hole and shake up superexcited states of small size molecules will be presented. The effect of dynamic correlation on the description of these species will be discussed based on preliminary multireference configuration interaction energetics |
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