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 calcium monoxide
molecule, respectively. The basis sets of scandium atom were
used in the database. For the oxygen atom, we used 'O5.0.pao' which
is stored in this database. The number of basis orbitals of the calcium
and oxygen atoms were increased as Ca*.*smpmdnfl and O5.0smpmdn.
The energy cutoff of 123 (Ryd) was used in the numerical integrations
and the solution of Poisson's equations. The pseudo potentials used
in these calculations were 'Ca_TM_PCC.vps' and 'O_TM_PCC.vps'
which are stored in the database.
The local density approximation (LDA) was used for
the exchangecorrelation interaction.