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

• Type: Article in International Scientific Journal
• Date: 2010

Authors

Filipe Teixeira (Author) Other; Andre Melo (Author) FCUP; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Journal of Chemical Physics

Vol. 133

Final page: 114109

ISSN: 0021-9606

Publisher: American Institute of Physics

Indexing

ISI Web of Knowledge - 34 Citations

Scopus - 35 Citations

Scientific classification

FOS: Natural sciences > Physical sciences

Other information

Authenticus ID: 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]

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7