Premium
Basis‐set effects on calculated molecular magnetic properties
Author(s) -
BoucekkineYaker Gh.,
Boucekkine A.,
Berthier G.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560260834
Subject(s) - gaussian , basis set , lone pair , valence (chemistry) , atomic orbital , chemistry , basis (linear algebra) , computational chemistry , basis function , sto ng basis sets , valence bond theory , molecule , molecular orbital , molecular physics , atomic physics , physics , linear combination of atomic orbitals , quantum mechanics , mathematics , density functional theory , geometry , electron
The magnetic susceptibility of the BH molecule and the screening constants of its nuclei have been calculated by the finite perturbation SCF method, using London field‐dependent atomic orbitals. Several sets of contracted Gaussian functions have been used. The split valence triple‐zeta basis set augmented with bond functions and lone‐pair functions gave good results with regard to accuracy and computer time. The calculated quantities are close to those obtained by other authors using very large field‐independent basis sets.