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On the quality of basis sets
Author(s) -
Sordo T. L.,
Sordo J. A.
Publication year - 1992
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.560410208
Subject(s) - basis (linear algebra) , quality (philosophy) , set (abstract data type) , gaussian , energy (signal processing) , computer science , basis set , statistical physics , algorithm , mathematics , statistics , computational chemistry , physics , chemistry , quantum mechanics , geometry , molecule , programming language
Abstract An analysis of the quality of a given basis set is presented in terms of the three fundamental parts of total energy. This analysis clearly displays three types of error occasionally present in the components of total energy. As an illustration of the application of these concepts, several STO and Gaussian basis sets for the Ni atom are analyzed.