Para acceder a los documentos con el texto completo, por favor, siga el siguiente enlace: http://hdl.handle.net/10256/3296
|
Título:
|
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
|
|
Autor/a:
|
Salvador Sedano, Pedro; Szczȩśniak, Malgorzata M.
|
|
Abstract:
|
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 |
|
Fecha de creación:
|
26-03-2011 |
|
Materia(s):
|
-Anàlisi d'error (Matemàtica)
-Dinàmica molecular
-Energia de superfície
-Pertorbació (Matemàtica)
-Error analysis (Mathematics)
-Molecular dynamics
-Perturbation (Mathematics)
-Surface energy |
|
Derechos:
|
Tots els drets reservats |
|
Tipo de documento:
|
Artículo |
|
Editor:
|
American Institute of Physics
|
|
Compartir:
|
|
Mostrar el registro completo del ítem
