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Title: 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

Authors:
ORCiD logo [1] ; ORCiD logo [2]
  1. Department of Chemistry, University of Sheffield, Sheffield S3 7HF, United Kingdom
  2. Department of Chemistry, Washington State University, Pullman, Washington 99164, USA
Publication Date:
Grant/Contract Number:
FG02-12ER16329; SC0008501
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 147 Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1414607

Hill, J. Grant, and Peterson, Kirk A.. 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. United States: N. p., Web. doi:10.1063/1.5010587.
Hill, J. Grant, & Peterson, Kirk A.. 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. United States. doi:10.1063/1.5010587.
Hill, J. Grant, and Peterson, Kirk A.. 2017. "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". United States. doi:10.1063/1.5010587.
@article{osti_1414607,
title = {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},
author = {Hill, J. Grant and Peterson, Kirk A.},
abstractNote = {},
doi = {10.1063/1.5010587},
journal = {Journal of Chemical Physics},
number = 24,
volume = 147,
place = {United States},
year = {2017},
month = {12}
}

Works referenced in this record:

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985
  • Hay, P. Jeffrey; Wadt, Willard R.
  • The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310
  • DOI: 10.1063/1.448975

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005
  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a