Title:
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Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
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Author:
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Salvador Sedano, Pedro; Szczȩśniak, Malgorzata M.
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Abstract:
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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 |
Publication date:
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2011-03-26 |
Subject(s):
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-Anàlisi d'error (Matemàtica) -Dinàmica molecular -Energia de superfície -Pertorbació (Matemàtica) -Error analysis (Mathematics) -Molecular dynamics -Perturbation (Mathematics) -Surface energy |
Rights:
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Tots els drets reservats |
Document type:
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Article |
Published by:
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American Institute of Physics
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