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Quality of correlating functions generated from commonly used basis sets

✍ Scribed by Komatsu, T.; Noro, T.; Sasaki, F.; Tatewaki, H.

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
777 KB
Volume
17
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 + Id and the original set + 2 d l 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. 0 1996 by John Wiley & Sons, Inc.

Various types of basis sets have been proposed by several authors. Usually, the Gaussian exponents and contraction coefficients in these basis sets are chosen to minimize the self-consistent-field (SCF) energy of the atomic ground states. For larger GTF sets, AlmlGf, Taylor, Bauschlicher, and co-workers' proposed the basis set taken from the atomic natural orbitals, which provides an excellent descrip-*Author to whom all correspondence should be addressed.

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