Revisiting the extrapolation of correlation energies to complete basis set limit

The extrapolation scheme of correlation energy is revisited to evaluate the complete basis set limit from double‐zeta (DZ) and triple‐zeta levels of calculations. The DZ level results are adjusted to the standard asymptotic behavior with respect to the cardinal number, observed at the higher levels...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of computational chemistry 2015-05, Vol.36 (14), p.1075-1082
Hauptverfasser:	Okoshi, Masaki, Atsumi, Teruo, Nakai, Hiromi
Format:	Artikel
Sprache:	eng
Schlagworte:	Asymptotic methods calibration complete basis set limit Correlation analysis correlation energy correlation-consistent basis set extrapolation technique Normal distribution
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!