Ítem
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Salvador Sedano, Pedro
Szczȩśniak, Malgorzata M. |
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| 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 | |
| http://hdl.handle.net/2072/116813 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
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Anàlisi d’error (Matemàtica)
Dinàmica molecular Energia de superfície Pertorbació (Matemàtica) 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 | |
| Recercat |
