Pseudo potentials
These pseudo potentials were generated by the TM scheme.
PCC below the symbol means that the pseudo potentials were generated
under the partial core correction.


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).






Convergence properties with respect to basis sets
Figures (a) and (b) show the convergence properties of the total
energy and the equilibrium bond length for a zinc monohydride
molecule, respectively. The basis sets of gallium atom were
used in the database. For the hydrogen atom, we used 'H4.5.pao' which
is stored in this database. The number of basis orbitals of the zinc
and hydrogen atoms were increased as Zn*.*snpndnfm and H4.5snpm.
The energy cutoff of 146 (Ryd) was used in the numerical integrations
and the solution of Poisson's equations. The pseudo potentials used
in these calculations were 'Zn_TM_PCC.vps' and 'H_TM.vps'
which are stored in the database.
The local spin density approximation (LSDA) was used for
the exchangecorrelation interaction.