Exact-exchange Hartree-Fock calculations for periodic systems. III. Ground-state properties of diamond

The linear-combination-of-atomic-orbitals self-consistent field ab initio Hartree-Fock method previously presented Int. J. Quantum Chem. 17 501 (1980) is here applied to diamond. Using a minimal basis set, total, binding, and correlation energy, equilibrium lattice constant, bulk modulus, band structure, population analysis, x-ray factors, and directional Compton profiles have been calculated. The results are compared with those previously obtained with Hartree-Fock and local-exchange Hamiltonians. A comparison is made for some properties with results for graphite obtained using the same approximation.