Abstract
In this study, an attempt was made to obtain reliable spectroscopic constants of Tl2 at the KRCI level of theory using extended CI active spaces and one-particle basis sets. For the calculations, the selections of the reference and active space were classified according to the definition of the restricted active subspace (RAS). Active spinors were divided into three groups: RAS1; RAS2; and RAS3. Finally, the resulting data was analyzed.
Original language | English |
---|---|
Pages (from-to) | 9353-9355 |
Number of pages | 3 |
Journal | Journal of Chemical Physics |
Volume | 112 |
Issue number | 21 |
DOIs | |
State | Published - 2000 |