抄録
Start functions of a real-space density functional (RDF) approach are proposed using the results of the linear combination of valence bonds (LCVB) method. As the first step basis data of the DF calculations, spatial electron densities in molecules are determined with the LCVB method. For increasing precision of these data, the atomic orbitals are corrected with modification functions by means of the improved Rosen's method, where the precision is fairly increased and the virial coefficient is satisfied.
