Showing papers by "John W. Mintmire published in 1980"

A comparison of the LCAO-Xα method with the hartree—fock and multiple-scattering-Xα methods on carbon monoxide

Abstract: Much progress has been made in recent years on LCAO methods using the local density functional formalism. This work compares the results of the LCAO-Xα method of Dunlap, based on the Slater Xα exchange potential, to the results of the Hartree—Fock method and the MSXα method. Identical orbital basis sets were used for the LCAO-Xα and LCAO-HF calculations with the outcome that the LCAO-Xα results are close to experimental results for carbon monoxide, with equal or better agreement with experiment than the LCAO-HF results.