Optimized Slater-type basis sets for the elements 1-118

E van Lenthe, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

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 languageEnglish
Pages (from-to)1142-56
JournalJournal of Computational Chemistry
Volume24
Issue number9
DOIs
Publication statusPublished - 2003

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