The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium |
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| Authors: | Steven S Wesolowski Edward F Valeev Rollin A King Victor Baranovski Henry F Schaefer III |
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| Institution: | Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602-2525, USA |
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| Abstract: | 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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