Basis set selections for relativistic se
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Yoon Sup Lee; Kyoung Koo Baeck; A. D. McLean
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Article
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1989
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John Wiley and Sons
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English
β 557 KB
Practical methods of generating reliable and economic basis sets for relativistic self-consistent fields (RSCF) calculations are developed. Large component basis sets are generated from constrained optimizations of exponents in the nonrelativistic atomic calculations for light atoms, For heavy atoms