Fully relativistic pseudo potentials

Pseudo potentials generated by the TM scheme within LDA and GGA, which contain
• the partial core correction
• fully relativistic effects including spin-orbit coupling



• Yb_LDA.vps

• Yb_GGA.vps

Pseudo atomic orbitals

The number below the symbol means a cutoff radius (a.u.) of the confinement potential. These file includes five radial parts for each angular momentum quantum number l (=0,1,2,3,4). pseudo potentials, Since Yb_LDA.vps and Yb_GGA.vps include 4f, 5s, 5p, 5d, and 6s states (electrons) as valence states, the minimal basis set is Yb*.*-s2p1d1f1.



• Yb6.0.pao

• Yb7.0.pao

• Yb8.0.pao

• Yb9.0.pao

• Yb10.0.pao

• Yb11.0.pao

Equilibrium bond length (Ang) of simple molecules

	Calculated	Other theory	Expt.
YbH	2.063	2.033	2.053
YbO	1.934	1.93	1.807




Refs.

YbH (Expt.)	K. P. Huber and G. Herzberg, "Constants of Diatomic Molecules", Van Nostrand Reinhold, New York, 1979
YbH (Theory)	W. Liu, M. Dolg, and L. Li, J. Chem. Phys. 108, 2886 (1998)
YbO (Expt.)	S. A. McDonald, R. F. Rice, R. W. Field, and C. Linton, J. Chem. Phys. 93, 7676 (1990)
YbO (Theory)	S. G. Wang, D. K. Pan, and W. H. E. Schwarz, J. Chem. Phys. 102, 9296 (1995)




Calculation conditions
Version	OpenMX1.6
Basis set	Yb9.0-s2p2d1f1, H5.0-s2p1, O5.0-s2p2d1
Pseudo potential	Yb_GGA.vps, H_GGA.vps, O_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	210 Ryd