Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
A study was conducted on the methods of basis set superposition error (BSSE)-free geometry optimization and frequency calculations in clusters larger than a dimer. In particular, three different counterpoise schemes were critically examined. It was shown that the counterpoise-corrected supermolecule...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2003 |
| 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:10256/3296 |
| Acceso en línea: | http://hdl.handle.net/10256/3296 |
| Access Level: | acceso abierto |
| Palabra clave: | Anàlisi d'error (Matemàtica) Dinàmica molecular Energia de superfície Pertorbació (Matemàtica) Error analysis (Mathematics) Molecular dynamics Perturbation (Mathematics) Surface energy |
| Sumario: | A study was conducted on the methods of basis set superposition error (BSSE)-free geometry optimization and frequency calculations in clusters larger than a dimer. In particular, three different counterpoise schemes were critically examined. It was shown that the counterpoise-corrected supermolecule energy can be easily obtained in all the cases by using the many-body partitioning of energy |
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