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.



• Ca_TM.vps

• Ca_TM_PCC.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).



• Ca5.0.pao

• Ca6.0.pao

• Ca7.0.pao

• Ca8.0.pao

• Ca9.0.pao

• Ca10.0.pao

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 O5.0-smpmdn. 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 exchange-correlation interaction.