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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
Anàlisi d'error (Matemàtica)
Dinàmica molecular
Energia de superfície
Pertorbació (Matemàtica)
Error analysis (Mathematics)
Molecular dynamics
Perturbation (Mathematics)
Surface energy
Tots els drets reservats
American Institute of Physics

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