The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium
作者:
Steven S. Wesolowski,
Edward F. Valeev,
Rollin A. King,
Victor Baranovski,
Henry F. Schaefer,
期刊:
Molecular Physics
(Taylor Available online 2000)
卷期:
Volume 98,
issue 16
页码: 1227-1231
ISSN:0026-8976
年代: 2000
DOI:10.1080/00268970050080582
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Atomic natural orbital (ANO) basis sets for calcium may produce surprisingly poor atomic and molecular properties and energetics. The weaknesses in these basis sets may be traced primarily to deficiencies within the sets of d functions which are incapable of effectively correlating the 3s and 3p electrons. Examples are given which show that addition of tight d functions to the ANO basis is required to achieve qualitatively correct energetics and structures for conventionally bonded calcium compounds.
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