Consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

Consistent basis sets of double‐ and triple‐zeta valence with polarization quality for the fifth period have been derived for periodic quantum‐chemical solid‐state calculations with the crystalline‐orbital program CRYSTAL. They are an extension of the pob‐TZVP basis sets, and are based on the full‐r...

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Veröffentlicht in:	Journal of computational chemistry 2018-07, Vol.39 (19), p.1285-1290
Hauptverfasser:	Laun, Joachim, Vilela Oliveira, Daniel, Bredow, Thomas
Format:	Artikel
Sprache:	eng
Schlagworte:	basis sets Cologne CRYSTAL Crystal structure Lattice parameters Mathematical analysis Organic chemistry Parameter estimation pob‐DZVP pob‐TZVP Polarization Quantum theory solid‐state calculations
Online-Zugang:	Volltext
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