Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
| Data(s) |
26/03/2011
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|---|---|
| Resumo |
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 |
| Identificador | |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Direitos |
Tots els drets reservats |
| Palavras-Chave | #Anàlisi d'error (Matemàtica) #Dinàmica molecular #Energia de superfície #Pertorbació (Matemàtica) #Error analysis (Mathematics) #Molecular dynamics #Perturbation (Mathematics) #Surface energy |
| Tipo |
info:eu-repo/semantics/article |
