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Development of basis sets for molecular calculations. Comparison of tetrahedral gaussian lobe functions and cartesian gaussian basis sets
Author(s) -
Spangler Dale,
Christoffersen Ralph E.
Publication year - 2009
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.560140714
Subject(s) - sto ng basis sets , gaussian , basis (linear algebra) , basis function , cartesian coordinate system , radius , range (aeronautics) , molecular orbital , tetrahedron , atomic orbital , gaussian orbital , mathematics , mathematical analysis , statistical physics , physics , computational physics , quantum mechanics , geometry , computer science , molecular orbital theory , ab initio , molecule , materials science , computer security , composite material , electron
Abstract In order to allow development of a range of basis sets for use of floating spherical Gaussian orbitals in molecular calculations, an analysis of numerical errors that result from using off‐center functions has been carried out. This analysis includes both rotational variance and numerical differencing problems that can arise when lobe functions are employed. The analysis and numerical studies indicate that satisfactory accuracy in integral evaluation can be maintained if the ratio of distance from the origin to orbital radius is taken to be in the range 0.002‐0.005 for computers having 72‐bit words.