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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 | |
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 | |
Recercat |