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Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

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Abstract

Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ), augmented valence (aug-cc-pVnZ), core-valence (cc-pCVnZ), and weighted core-valence (cc-pwCVnZ) basis sets. The basis sets are also re-contracted for Douglas–Kroll scalar relativistic calculations and are found to be superior to non-relativistic basis sets in recovering scalar relativistic effects. CCSD(T) computations have been performed with these basis sets, and a series of properties have been examined, including atomic ionization potentials and electron affinities, optimized molecular geometries, harmonic vibrational frequencies, atomization energies, and enthalpies of formation for the molecules Li2, LiF, BeO, BeF, BeH2, BeF2, Na2, NaF, MgO, MgF, MgH2, and MgF2.

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Acknowledgments

AKW gratefully acknowledges support from the National Science Foundation for research (CHE-0239555 and CHE-0809762) and for computing support (CHE-0342824 and CHE-0741936), and support from the United States Department of Education for the Center for Advanced Scientific Computing and Modeling (CASCaM). KAP acknowledges the support of the National Science Foundation (CHE-0723997). Much of this work was originated under the support of the Division of Chemical Sciences in the Office of Basis Energy Sciences of the U.S. Department of Energy at Pacific Northwest National Laboratory (PNNL), a multiprogram national laboratory operated by Battelle Memorial Institute, under Contract No. DE-AC06-76RLO 1830.

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Authors and Affiliations

  1. Center for Advanced Scientific Computing and Modeling (CASCaM), Department of Chemistry, University of North Texas, 1155 Union Circle #305070, Denton, TX, 76203-5070, USA

    Brian P. Prascher & Angela K. Wilson

  2. Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, USA

    David E. Woon & Thom H. Dunning Jr

  3. Department of Chemistry, Washington State University, Pullman, WA, 99164-4630, USA

    Kirk A. Peterson

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  1. Brian P. Prascher
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  2. David E. Woon
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  3. Kirk A. Peterson
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  4. Thom H. Dunning Jr
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  5. Angela K. Wilson
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Correspondence to Kirk A. Peterson or Angela K. Wilson.

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Prascher, B.P., Woon, D.E., Peterson, K.A. et al. Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg. Theor Chem Acc 128, 69–82 (2011). https://doi.org/10.1007/s00214-010-0764-0

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