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The aug‐cc‐pVTZ‐J basis set for the p ‐block fourth‐row elements Ga, Ge, As, Se, and Br
Author(s) -
Steinmann Casper,
Sauer Stephan P. A.
Publication year - 2021
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.5166
Subject(s) - chemistry , basis set , computational chemistry , basis (linear algebra) , block (permutation group theory) , molecule , bromide , atomic physics , thermodynamics , combinatorics , density functional theory , physics , mathematics , geometry , organic chemistry
The aug‐cc‐pVTZ‐J basis set family is extended to include the fourth‐row p ‐block elements Ga, Ge, As, Se, and Br. We use the established approach outlined by Sauer and coworkers (J. Chem. Phys. 115, 1324 [2001], J. Chem. Phys. 133, 054308 [2010], J. Chem. Theory Comput. 7, 4070 [2011], and J. Chem. Theory Comput. 7, 4077 [2011]) where the completely uncontracted aug‐cc‐pVTZ basis set is saturated with tight s ‐, p ‐, d ‐, and f ‐functions to form the aug‐cc‐pVTZ‐Juc basis set for the tested elements. The saturation is carried out on the simplest hydrides possible for the tested elements GaH, GeH 4 , AsH 3 , H 2 Se, and HBr until an improvement is less than 0.01% for all s ‐, p ‐, and d ‐functions added. f ‐Functions are added to an improvement less than or equal to 1.0% due to the computational expense these functions add. The saturated aug‐cc‐pVTZ‐Juc (26 s 16 p 12 d 5 f ) is then recontracted using the molecular orbital coefficients from self‐consistent field calculations on the simple hydrides to improve computational efficiency. During contraction of the basis set, we observe that the linear hydrogen bromide molecule has a slower convergence than the other tested molecules which sets a limit on the accuracy obtained. All calculations with the contracted aug‐cc‐pVTZ‐J [17 s 10 p 7 d 5 f ] gives results that are within 1.0% of the uncontracted results at considerable computational savings.