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

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