Abstract
The seven different types of relativistic Slater-type basis sets for the elements H (Z=1) up to E118 (Z=118), ranging from a frozen core basis set with double zeta quality up to an all-electron basis set with quadruple-zeta valence quality are studied. They are tested in their performance in atomic and diatomic calculations. The frozen core basis sets, which have a restricted basis set in the core region compared to the all-electron basis sets, are optimized basis sets to be used in calculations using the frozen core approximation.
Original language | English |
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Pages (from-to) | 1142-56 |
Journal | Journal of Computational Chemistry |
Volume | 24 |
Issue number | 9 |
DOIs | |
Publication status | Published - 2003 |