from improper asymptotic long-range behavior. Consequently, whereas the ground-state total energies of atoms, molecules, solids can be predicted quite satisfactorily by using these functionals, the ionization energies obtained via the HOMO energies (usually off by 30-50% of the experimental values) as well as the excited states are described rather poorly. As mentioned in [23], our primary objective is to extend this scheme towards the dynamical studies of atoms and molecules under the influence of strong field such as a laser (through multi-photon ionization, high-order harmonic generation and other related phenomena) via TDDFT, that can potentially exploit the remarkable developments made in basis-set DFT through many pioneering works over the years. It is a necessary prerequisite that both the ionization potential and higher levels be described more accurately. Recently, the modified Leeuwen-Baerends (LB) potential [26, 27], v LBα xcσ ( α, β : r ), containing two empirical parame- ters have been shown to be quite successful in dealing with the above dynamical situations of atoms, molecules (see, for example, [44], and the references therein) as well as for the static property calculations including TDDFT-based excited states of molecules. This is conveniently written as, where σ signifies up,down spins and the last term containing gradient correction is reminiscent of the popular Becke exchange energy density functional [24], x$_{σ}$ ( r ) = |∇ ρ$_{σ}$ ( r ) | [ ρ$_{σ}$ ( r )] − 4 / 3 is a dimensionless quantity, α = 1 . 19 , β = 0 . 01. This ensures the de- sired long-range property, i.e., v LBα xcσ ( r ) → − 1 /r, r → ∞ . The HOMO energies, obtained from LBVWN (LB exchange and VWN correlation) combination are presented in column 4. It is abundantly clear that LBVWN results are significantly improved over either the LDA or BLYP cases. The LDA ionization energies are lower than BLYP values for all the molecules considered and LBVWN values are substantially lower than both these two. Evidently in our future work on TDDFT as mentioned above, this feature of LB potential will be highly exploited. Now columns 6, 7, 8 give the computed LDA, BLYP atomiza- tion energies and their experimental analogs. Here also both LDA and BLYP results show considerable deviation from the experimental values, which include zero-point vibrational corrections as well as relativistic effects. In many cases, LDA results are apparently better than their BLYP counterparts. However this observations should not be misconstrued to lead to the conclusion that former is a better candidate than the latter. We note that the v LBα xcσ ( α, β : r ) = αv LDA xσ ( r ) + v LDA cσ ( r ) + βx 2 $_{σ}$( r ) ρ 1 / 3 σ ( r ) 1 + 3 βx$_{σ}$ ( r )ln { x$_{σ}$ ( r ) + [ x 2 $_{σ}$( r ) + 1] 1 / $^{2}$} (8) 14