scholarly journals Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

2019 ◽  
Vol 21 (30) ◽  
pp. 16658-16664 ◽  
Author(s):  
Yannick J. Franzke ◽  
Robert Treß ◽  
Tobias M. Pazdera ◽  
Florian Weigend
Keyword(s):  
Basis Sets ◽  
Relativistic Basis Sets ◽  
Shielding Constants ◽  
Triple Zeta

We present property-tailored all-electron relativistic Karlsruhe basis sets for the elements hydrogen to radon.

All-electron segmented contraction basis sets of triple zeta valence quality for the fifth-row elements

2015 ◽  
Vol 113 (22) ◽  
pp. 3578-3586 ◽  
Author(s):  
L.S.C. Martins ◽  
F.E. Jorge ◽  
S.F. Machado
Keyword(s):  
Basis Sets ◽  
Triple Zeta

The Effects of Split Valence Basis Sets on Muon Hyperfine Interaction in Guanine Nucleobase and Nucleotide Structures

2019 ◽  
Vol 966 ◽  
pp. 222-228 ◽  
Author(s):  
Wan Nurfadhilah Zaharim ◽  
Shukri Sulaiman ◽  
Siti Nuramira Abu Bakar ◽  
Nur Eliana Ismail ◽  
Harison Rozak ◽  
...  
Keyword(s):  
Total Energy ◽  
Hyperfine Interactions ◽  
Phosphate Group ◽  
Basis Set ◽  
Basis Sets ◽  
Cluster Method ◽  
Sugar Phosphate ◽  
Atomic Orbitals ◽  
Fermi Contact ◽  
Triple Zeta

The DFT cluster method was employed to investigate the electronic structures and muonium hyperfine interactions in guanine nucleobase and nucleotide using three different basis sets. The total energy and Fermi contact values were calculated for muon trapped at carbon '8'. The three basis sets, 6-31G, 6-311G and 6-311G(d,p), were used in tandem with the B3LYP functional. There are significant quantitative differences in the calculated total energy. 6-311G(d,p) produced the lowest total energy as compared to the other basis sets. The lowering of the total energy is due to the increase in the number of basis functions to describe the atomic orbitals, which is consistent with the postulate on basis set completeness. The 6-31G basis set produced the muon Fermi contact value that is the closest to the experimental value. The calculated Fermi contact values for the nucleobase and nucleotide are significantly lowered in going from the double-zeta to the triple-zeta basis set by 5% and 4% respectively. The lowering of the Fermi contact value can be attributed to the extension of the triple-zeta basis set in describing the valence atomic orbitals. The presence of the sugar phosphate group in the nucleotide instead of the methyl group tends to lower the Fermi contact value. Thus, the sugar phosphate group should be taken into consideration when designing a calculation model.

On a Perturbed Hartree‐Fock Study of the Magnetic Susceptibility and the 13C and 17O NMR Shielding Constants in Formaldehyde with Slater Basis Sets

1972 ◽  
Vol 57 (1) ◽  
pp. 20-28 ◽  
Author(s):  
Tadashi Tokuhiro ◽  
Bernard R. Appleman ◽  
Gideon Fraenkel ◽  
P. K. Pearson ◽  
C. W. Kern
Keyword(s):  
Magnetic Susceptibility ◽  
Basis Sets ◽  
17O Nmr ◽  
Hartree Fock ◽  
Shielding Constants ◽  
Slater Basis
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