Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Published:2017-12-28 Issue:24 Volume:147 Page:244106
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Hill J. Grant¹^ORCID,Peterson Kirk A.²^ORCID

Affiliation:

1. Department of Chemistry, University of Sheffield, Sheffield S3 7HF, United Kingdom

2. Department of Chemistry, Washington State University, Pullman, Washington 99164, USA

Funder

U.S. Department of Energy

RCUK | Engineering and Physical Sciences Research Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5010587

Reference75 articles.

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4. On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

5. Online complete basis set limit extrapolation calculator

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