✦ LIBER ✦

Reliability of atomic natural orbital basis sets in calculations involving pseudopotentials

✍ Scribed by C. Sousa; J. Rubio; F. Illas

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 676 KB
Volume: 13
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540130205

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✦ Synopsis

Abstract

The performance of Atomic Natural Orbital (ANO) basis sets for calculations involving nonempirical core pseudopotentials has been studied by comparing the results for atomic and molecular nitrogen obtained using contracted ANO basis sets with those obtained using both the primitive set and a segmented one. The primitive set has been optimized at the SCF level for atomic N treated as a five‐electron pseudo‐atom, and consists of 7__s__ and 7__p__ primitive GTOs supplemented by 2__d__ and 1__f__ GTOs optimized at the CI level. From this primitive set three contracted [3__s__ 3__p__ 2__d__ 1__f__] sets have been obtained. The first one has been derived from the ANOs of the neutral atom, the second has been obtained from an averaged density matrix and the third one is a segmented set. For the atom, the segmented set gives a zero contraction error at the SCF level as it must be in valence‐only calculations. The ANO basis sets show some small contraction error at the SCF level but perform better in CI calculations. However, for the diatomic N~2~ molecule the ANO basis sets exhibit a rather large contraction error in the calculated SCF energy. A detailed analysis of the origin of this error is reported, which shows that the conventional strategy used to derive ANO basis sets does not work very well when pseudopotentials are involved.

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