Article ID Journal Published Year Pages File Type
5379400 Chemical Physics Letters 2016 5 Pages PDF
Abstract

- The smallest all-electron basis set of valence double zeta quality is reported.
- DZP-DKH is a compact, but yet reliable, basis set to be used in place of ECP.
- B3LYP/DZP-DKZ geometric parameters and atomization energy for lanthanide trifluorides.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations
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