JTH PAW atomic datasets for element Yttrium (Y)

These atomic data have been carefully tested against all-electron calculations and other available atomic datasets. However, they are provided without warranty. They are recommended for use, but they have to be tested again by users.

 

Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Ar 3d10] 4s2 4p6 5s2 4d1 5p0
Augmentation radius: 2.21 a.u.
Generator: atompaw-3.1.0.2


 

 

Last modification: sept 26, 2013
Webmaster (this page): M. Torrent, F. Jollet