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Combined basis algorithm for HREM wave field calculations

✍ Scribed by S.B. Tochilin; M.J. Whelan


Book ID
103687344
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
739 KB
Volume
50
Category
Article
ISSN
0304-3991

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✍ Yoon Sup Lee; Kyoung Koo Baeck; A. D. McLean πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 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