Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements

A thorough study of the performance of delta-coupled-cluster (ΔCC) methods for calculations of core-ionization energies for elements of the first long row of the periodic table is reported. Inspired by the core–valence separation (CVS) scheme in response theories, a simple CVS scheme of excluding th...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-09, Vol.15 (9), p.4945-4955
Hauptverfasser:	Zheng, Xuechen, Cheng, Lan
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Ionization Mathematical analysis Microprocessors Organic chemistry Periodic table
Online-Zugang:	Volltext
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