期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 127, 期 4, 页码 369-381出版社
SPRINGER
DOI: 10.1007/s00214-009-0725-7
关键词
Gaussian basis sets; Relativistic basis sets; Lanthanide elements; Double zeta; Triple zeta; Quadruple zeta; Correlating functions; Ytterbium fluoride; Spectroscopic constants
资金
- Netherlands Organization for Scientific Research (NWO)
Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the outer core shells (4d, 5s and 5p), and diffuse functions, including functions for dipole polarization of the 4f shell. A finite nuclear size was used in all optimizations. The basis sets are illustrated by calculations on YbF. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac.chem.sdu.dk.
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