Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

• Tipo: Artigo em Revista Científica Internacional
• Data: 2010

Autores

Filipe Teixeira (Autor) Outra; Andre Melo (Autor) FCUP; Natalia N D S Cordeiro (Autor) FCUP

Revista

Título: Journal of Chemical Physics

Vol. 133

Página Final: 114109

ISSN: 0021-9606

Editora: American Institute of Physics

Indexação

ISI Web of Knowledge - 34 Citações

Scopus - 35 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Física

Outras Informações

ID Authenticus: P-003-2SX

DOI: 10.1063/1.3493630

Abstract (EN): A linear least-squares methodology was used to determine the vibrational scaling factors for the X3LYP density functional. Uncertainties for these scaling factors were calculated according to the method devised by Irikura [J. Phys. Chem. A 109, 8430 (2005)]. The calibration set was systematically partitioned according to several of its descriptors and the scaling factors for X3LYP were recalculated for each subset. The results show that the scaling factors are only significant up to the second digit, irrespective of the calibration set used. Furthermore, multivariate statistical analysis allowed us to conclude that the scaling factors and the associated uncertainties are independent of the size of the calibration set and strongly suggest the practical impossibility of obtaining vibrational scaling factors with more than two significant digits. (c) 2010 American Institute of Physics. [doi:10.1063/1.3493630]

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 7