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<img src='content_image/334785.jpg'>

completely with literature values for all the orbital energies except the lone case of 3 σ$_{g}$ for Cl$_{2}$ (Set A), where the absolute deviation is only 0.0001 a.u. 

Now Table III tabulates our computed negative total energies of Cl$_{2}$ (relative to − 29 a.u. in columns 2–3, left panel) and HCl (relative to − 15 a.u. in columns 6–7, right panel) for Sets A and B using the BLYP XC functionals. A broad range of internuclear distance is considered in columns 1 and 5 (3.5–5.0 a.u. for the former and 1.5–3.0 a.u. for the latter) and the corresponding grid DFT results obtained from the GAMESS program [30] are listed in columns 5 and 8 for comparison. These are depicted vividly for smaller ranges of R in Fig. 1. Clearly, for both the molecules, Sets A and B results are practically coincident on reference values for the entire range of R . For Cl$_{2}$, maximum absolute deviation is 0.0001 a.u. with Set B and 0.0002 a.u. (only in 2 instances) with Set A. However, for HCl, the two corresponding maximum deviations are 0.0001 a.u., for both sets. This is anticipated from the results of Table I, where we noticed results from these two sets confirmed to each other more for HCl than for Cl$_{2}$. This discussion clearly illustrates the faithfulness of current calculation. 

For additional test, Table IV reports kinetic, potential and total energies as well as N for 15 species (5 atoms and 10 molecules) calculated using the BLYP XC functional. With the exception of Mg and S, these are the same species studied in Table V of I, using the LDA XC functionals. In this and all other tables henceforth, the experimental geometries in the NIST database [42] are used. The component energies show similar agreements with the reference values; hence omitted to avoid crowding. The respective grid -DFT results obtained from [30] are presented side by side for comparison. These are ordered in terms of 

