|
Title:
|
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
|
|
Author:
|
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 |
|
Publication date:
|
2011-03-26 |
|
Subject(s):
|
Anàlisi d'error (Matemàtica)
Dinàmica molecular
Energia de superfície
Pertorbació (Matemàtica)
Error analysis (Mathematics)
Molecular dynamics
Perturbation (Mathematics)
Surface energy |
|
Rights:
|
Tots els drets reservats |
|
Document type:
|
Article |
|
Share:
|
|
