A density-fitting implementation of the density-based basis-set correction method

This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given basis set by an adapted basis-set correction density function...

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Veröffentlicht in:	Journal of computational chemistry 2024-06, Vol.45 (15), p.1247-1253
Hauptverfasser:	Heßelmann, Andreas, Giner, Emmanuel, Reinhardt, Peter, Knowles, Peter J, Werner, Hans-Joachim, Toulouse, Julien
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Physics Chemical Sciences Computational Physics Condensed Matter Convergence Density or physical chemistry Other Physics Theoretical and
Online-Zugang:	Volltext
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