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Quality of correlating functions generated from commonly used basis sets
Author(s) -
Komatsu T.,
Noro T.,
Sasaki F.,
Tatewaki H.
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19960730)17:10<1276::aid-jcc8>3.0.co;2-l
Subject(s) - basis set , gaussian , excitation , excited state , basis (linear algebra) , atomic orbital , atomic physics , chemistry , set (abstract data type) , quality (philosophy) , basis function , physics , mathematics , computational chemistry , computer science , quantum mechanics , density functional theory , geometry , programming language , electron
Tests have been performed on the quality of correlating functions generated from commonly used Gaussian basis sets, such as the 4‐31G and MIDI‐4 sets. The atoms tested were carbon, nitrogen, and oxygen. Self‐consistent field and configuration interaction (CI) calculations were performed for the ground and lower excited states of neutral atoms as well as for positive and negative ions, using the original sets. Next, after adding (1) one d, and (2) two d and one f primitive Gaussian‐type functions (GTFs) to the original sets, the CI calculations were repeated. In order to investigate the quality of the correlating orbitals generated from the GTF sets, parallel calculations to those for the GTF sets were carried out with an extended set of Slater‐type functions. It was found that the excitation energies change in a stepwise manner as the basis sets changed from the original sets to the original set + 1 d and the original set +2 d 1 f . The improvements in excitation energies and ionization energies were almost independent of the original sets and were found to be strongly dependent on the augmented correlation functions. © 1996 by John Wiley & Sons, Inc.