On the performance of various hierarchized bases in extrapolating the correlation energy to the complete basis set limit

• Published in: Chemical physics letters Vol. 641; pp. 90 - 96
• Main Authors: Pansini, F.N.N., Neto, A.C., Varandas, A.J.C.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.11.2015
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2015.10.064

[Display omitted] •The performance of various hierarchized basis sets upon extrapolation is assessed for the correlation energy.•Extrapolations are done with two recently reported schemes (two-parameter USTE, and singleparameter USPE).•Accuracy of extrapolation is shown to be enhanced as the underlying plot approaches linearity. The performance of various hierarchized basis sets has been assessed by extrapolating the correlation energy to the estimated one-electron complete basis set limit. New hierarchical numbers are obtained which are found to lie close to previously reported ones for the Dunning correlation-consistent basis. Universal hierarchical numbers are also suggested, with correlation extrapolations showing a significantly better performance than when based on traditional protocols. It is observed that the accuracy of the extrapolation is enhanced when the underlying plot approaches linearity.