Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

2005 ◽  
Vol 7 (18) ◽  
pp. 3297 ◽  
Author(s):  
Florian Weigend ◽  
Reinhart Ahlrichs
Keyword(s):  
Basis Sets ◽  
Triple Zeta ◽  
Split Valence ◽  
Quadruple Zeta

scholarly journals Property-Optimized Gaussian Basis Sets for Lanthanides

2021 ◽  
Author(s):  
Dmitrij Rappoport
Keyword(s):  
Basis Set ◽  
Oxidation States ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Test Set ◽  
Valence Basis Sets ◽  
Triple Zeta ◽  
Lanthanide Atoms ◽  
Split Valence ◽  
Quadruple Zeta

Property-optimized Gaussian basis sets of split-valence, triple-zeta and quadruple-zeta valence quality are developed for the lanthanides Ce–Lu for use with small-core relativistic effective core potentials. They are constructed in a systematic fashion by augmenting def2 orbital basis sets with diffuse basis functions and minimizing negative static isotropic polarizabilities of lanthanide atoms with respect to basis set exponents within the unrestricted Hartree–Fock method. The basis set quality is assessed using a test set of 70 molecules containing the lanthanides in their common oxidation states and f electron occupations. 5d orbital occupation turns out to be the determining factor for the basis set convergence of polarizabilities in lanthanide atoms and the molecular test set. Therefore, two series of property-optimized basis sets are defined. The augmented def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets balance the accuracy of polarizabilities across lanthanide oxidation states. The relative errors in atomic and molecular polarizability calculations are ≤8% for augmented split-valence basis sets, ≤2.5% for augmented triple-zeta valence basis sets, and ≤1% for augmented quadruple-zeta valence basis sets. In addition, extended def2-TZVPPDD and def2-QZVPPDD are provided for accurate calculations of lanthanide atoms and neutral clusters. The property-optimized basis sets developed in this work are shown to accurately reproduce electronic absorption spectra of a series of LnCp'3- complexes (Cp' = C5H4SiMe3, Ln = Ce–Nd, Sm) with time-dependent density functional theory.

scholarly journals Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

2010 ◽  
Vol 127 (4) ◽  
pp. 369-381 ◽  
Author(s):  
André S. P. Gomes ◽  
Kenneth G. Dyall ◽  
Lucas Visscher
Keyword(s):  
Basis Sets ◽  
Double Zeta ◽  
Triple Zeta ◽  
Quadruple Zeta
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