(2) Calculations of the band dispersion in the diamond structure, where the non-spin polarized collinear calculation with the lattice constant of 3.0 Ang. was performed using H_PBE11.vps and H5.0-s2p1 or H5.0-s3p2 and the origin of the energy is taken to be the Fermi level. The input file used for the OpenMX calculations can be found at Hdia-Band.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 10.1 of Wien2k. (3) Calculations of a hydrogen molecule, where H_PBE11.vps and H7.0-s2p1 or H7.0-s3p2 were used. The input files used for the OpenMX calculations can be found at H2.dat , H.dat , and H_cp.dat .
Equilibrium bond length (Ang.) | Atomization energy (eV) | Atomization energy (couterpoise corrected) (eV) | |
H7.0-s2p1 | 0.752 | 4.51 | 4.51 |
H7.0-s3p2 | 0.750 | 4.56 | 4.56 |
Other calc. | 0.750^{a} | 4.54^{b} | |
Expt. | 0.741^{c} | 4.75^{c} |
Equilibrium H-O bond length (Ang.) | Equilibrium H-O-H bond angle (Deg.) | Dipole moment (Debye) | |
O7.0-s2p2d1, H7.0-s2p1 | 0.971 | 103.7 | 1.82 |
O7.0-s3p3d2, H7.0-s3p2 | 0.970 | 103.8 | 1.83 |
Other calc. | 0.969^{a} | 104.2^{a} | 1.81^{b} |
Expt. | 0.957^{c} | 104.5^{d} | 1.86 ^{c} |
Equilibrium O-O distance (Ang.) | Dipole moment (Debye) | Binding energy (kcal/mol) | Binding energy (couterpoise corrected) (kcal/mol) | |
O7.0-s2p2d1, H7.0-s2p1 | 2.899 | 2.54 | 5.57 | 5.21 |
O7.0-s3p3d2, H7.0-s3p2 | 2.897 | 2.45 | 5.48 | 5.48 |
Other calc. | 2.893^{a} | 5.15 ^{a} | ||
Expt. | 2.98^{b} | 2.60^{b} | 5.44 ^{b} |