TABLE I: Variation of the energy components and N with respect to the grid parameters for Cl$_{2}$ and HCl with reference values. BLYP results in a.u. Cl 2 ( R = 4 . 2 a.u.) HCl ( R = 2 . 4 a.u.) Set A B Ref. [30] A B Ref. [30] N$_{r}$ 64 128 64 128 h$_{r}$ 0.3 0.2 0.3 0.2 〈 T 〉 11.21504 11.21577 11.21570 6.25431 6.25464 6.25458 〈 V ne t 〉 − 83.72582 − 83.72695 − 83.72685 − 37.29933 − 37.29987 − 37.29979 〈 E$_{h}$ 〉 36.74464 36.74501 15.86078 15.86103 〈 E$_{x}$ 〉 − 5.29009 − 5.29015 − 3.01023 − 3.01026 〈 E$_{c}$ 〉 − 0.37884 − 0.37892 − 0.21171 − 0.21174 〈 V ee t 〉 31.07572 31.07594 31.07594 12.63884 12.63903 12.63901 〈 E$_{nu}$ 〉 11.66667 11.66667 11.66667 2.91667 2.91667 2.91667 〈 V 〉 − 40.98344 − 40.98434 − 40.98424 − 21.74382 − 21.74417 − 21.74411 〈 E$_{el}$ 〉 − 41.43506 − 41.43524 − 41.43522 − 18.40618 − 18.40620 − 18.40620 〈 E 〉 − 29.76840 − 29.76857 − 29.76855 a − 15.48951 − 15.48953 − 15.48953 b N 14.00006 14.00000 13.99998 8.00002 8.00000 8.00000 $^{a}$The grid-free DFT value is − 29.74755 a.u. [30]. $^{b}$The grid-free DFT value is − 15.48083 a.u. [30]. correlation ( E$_{c}$ ), total two-electron potential ( V ee t ), nuclear repulsion ( E$_{nu}$ ), total potential ( V ), electronic ( E$_{el}$ ) and total energy ( E ) respectively, as well as the integrated electron density N . Evidently, as in the LDA case, both sets offer excellent agreement in total energies and component energies with literature values for both molecules. The individual two-body energy terms were not available in the reference output and thus could not be directly compared. As expected, for obvious reasons Set B results are closer to reference values than Set A, but only marginally. For Cl$_{2}$ this is slightly more pronounced than that for HCl. Absolute deviations in total energy for Set B for Cl$_{2}$ and HCl are only 0.00002 and 0.00000 a.u. respectively. In both cases, there is slight improvement in N , as we move from Set A to B. For all practical purposes, Set A is adequate enough for both of them. Note that reference grid-free DFT energies differ substantially from the corresponding grid -DFT values. To further demonstrate the accuracy and reliability of present results, in Table II, cal- culated negative eigenvalues for Cl$_{2}$ and HCl (using BLYP XC combination) are presented at the same geometries of previous table, along with those obtained from reference [30]. Once again, excellent agreement is observed for both molecules. Sets A and B results match 8