Extracting Chemical Information from Plane Wave Calculations by a 3D "Fuzzy Atoms" Analysis

Bond order and valence indices have been calculated by the method of the three-dimensional "fuzzy atoms" analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar "fuzzy atoms" ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts