期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 125, 期 1-2, 页码 97-100出版社
SPRINGER
DOI: 10.1007/s00214-009-0717-7
关键词
Gaussian basis sets; Relativistic basis sets; 5d elements; Double zeta; Triple zeta; Correlating functions
资金
- Dutch National Computing Facilities (NCF)
The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5d elements Hf-Hg have been revised for consistency with the recently optimized 4f basis sets. The new dz basis sets have 24 s functions instead of 22 s functions, and the new tz basis sets have 30 s functions instead of 29 s functions. New contraction patterns have been determined, including the 6p orbital.
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