Calculation of the inner‐shell contribution to the correlation energy through DLPNO‐CEPA/1 and scaled same‐spin second‐order Møller–Plesset perturbation theory

The use of two low‐cost methods for the prediction of the inner‐shells contribution to the correlation energy is analyzed. The Spin‐Component‐Scaled second‐order Møller–Plesset perturbation theory (SCS‐MP2) was reparameterized for the prediction of such contributions. The best results are found when...

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Veröffentlicht in:	Journal of computational chemistry 2020-04, Vol.41 (10), p.1012-1017
1. Verfasser:	Sánchez, Hernán R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Atomizing Computing costs Correlation analysis DLPNO‐CEPA/1 Inner‐shells correlation energy Mathematical analysis Perturbation theory Root-mean-square errors Scaled Same‐Spin MP2
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