DUGi: Ítem | Recercat - Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

Ítem

Autor:	Salvador Sedano, Pedro Szczȩśniak, Malgorzata M.
Resum:	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
Accés al document:	http://hdl.handle.net/2072/116813
Llenguatge:	eng
Editor:	American Institute of Physics
Drets:	Tots els drets reservats
Matèria:	Anàlisi d’error (Matemàtica) Dinàmica molecular Energia de superfície Pertorbació (Matemàtica) Error analysis (Mathematics) Molecular dynamics Perturbation (Mathematics) Surface energy
Títol:	Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
Tipus:	info:eu-repo/semantics/article
Repositori:	Recercat