A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to the 3rd-row main group elements, creating new correlation cons...

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Veröffentlicht in:	The Journal of chemical physics 2019-10, Vol.151 (14), p.144110-144110
Hauptverfasser:	Wang, Guangming, Annaberdiyev, Abdulgani, Melton, Cody A., Bennett, M. Chandler, Shulenburger, Luke, Mitas, Lubos
Format:	Artikel
Sprache:	eng
Schlagworte:	Correlation Energy conservation INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Pseudopotentials Relativistic effects
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