Abstract
Atomic charges calculated by the population analysis method for three types of semi-empirical wave functions have been compared with charges obtained by integrating the corresponding electronic density functions over individual atomic regions. It was found that the two sets of charges compare quite well for CNDO wave functions and for extended-Hückel functions which are in terms of orthogonalized basis orbitals. However only the CNDO charges are reasonably close to those obtained by integrating near-Hartree-Fock electronic density functions.
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Politzer, P., Leung, K.C., Elliott, J.D. et al. Properties of atoms in molecules. Theoret. Chim. Acta 38, 101–107 (1975). https://doi.org/10.1007/BF00581466
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DOI: https://doi.org/10.1007/BF00581466