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Salvador Sedano, Pedro
Szczȩśniak, Malgorzata M. |
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| 2003 | |
| 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 | |
| application/pdf | |
| Salvador, P., i Szczȩśniak, M.M. (2003). Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4). Journal of Chemical Physics, 118 (2), 537-549. Recuperat 23 març 2011,a http://link.aip.org/link/doi/10.1063/1.1527011 | |
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0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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| http://hdl.handle.net/10256/3296 | |
| eng | |
| American Institute of Physics | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1527011 Articles publicats (D-Q) |
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| © Journal of Chemical Physics, 2003, vol. 118, núm. 2, p. 537-549 | |
| Tots els drets reservats | |
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Anà lisi d’error (Matemà tica)
Dinà mica molecular Energia de superfÃcie Pertorbació (Matemà tica) Error analysis (Mathematics) Molecular dynamics Perturbation (Mathematics) Surface energy |
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| Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
