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note
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As for the limitation of the BLW method, we recognized that, "as in other partition schemes, there is an element of arbitrariness, since it is not possible to decide a priori to which subgroup certain basis functions belong if basis functions are centered off1 the nuclei (e.g., bond functions) or if the basis set become complete". The concept of basis set was introduced well behind the VB and MO theories and, particularly, the presently popular Gaussian-type basis function was introduced by Boys in 1950.53 The VB theory is established on the understanding that a molecule is composed of individual atoms. Thus, when the atomic characteristics get vague or even disappear, i.e., using a complete (and unphysical) basis set centered on one point of the whole molecule, the VB theory will have difficulty to define individual resonance structures and so will the BLW method. Furthermore, all present basis sets have been devised within the MO theory, and the basis set artifact has been well known. However, we maintain that as long as the atomic characteristics are well retained in the basis functions, the BLW will generate stable results as demonstrated in this work.
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