the basis of exponents while latter connects ACG and CCG by means of a divided-difference polynomial interpolation to translate density and gradients from latter to former. Recently, DFT calculations [24–26] of atoms and molecules have been performed using linear combination of Gaussian-type-orbital-expansion for KS molecular orbitals within CCG only. While no auxiliary basis set was invoked for charge density or XC potentials, localized atom-centered basis functions, MOs, electron density as well as classical two-electron Hartree and non-classical XC potentials were built on 3D real grid directly. The Coulomb potential was obtained from a Fourier convolution technique, involving a combination of FFT and inverse FFT, accurately and efficiently [27, 28]. Analytical one-electron Hay-Wadt-type ef- fective core potentials, made of a sum of GTFs, were used to represent the inert core electrons while energy-optimized truncated Gaussian bases were used for valence electrons [29, 30]. Detailed results were presented [24–26] including total energy, energy components, orbital energy, potential energy curve, atomization energy for local density-approximated (LDA) [31] and non-local Becke exchange [32]+Lee-Yang-Parr correlation [33], to assess the perfor- mance and accuracy of this newly proposed method. Pseudopotential calculations on about 5 atoms and 53 molecules for these above quantities produced practically identical results as those obtained from the widely used GAMESS quantum chemistry program [34], which, of course, works in ACG. It is well-known that although LDA and BLYP functionals per- form satisfactorily for many physical and chemical processes, in many occasions they behave rather poorly and clearly there is genuine need for better functionals. In fact, construction of accurate, proper XC functionals has been a very active, fertile area of research ever since the inception of KS formalism. The literature is vast and it is an ongoing process. Some of the other functionals in recent use are generalized gradient expansion, hybrid functionals, meta functionals, orbital-dependent functionals, etc., (see, e.g., [35] for a lucid review). In this article, we employ two of them, viz. , Filatov-Thiel (FT97) [36, 37] and PBE [38] (for 8 atoms, 27 molecules), in order to extend the scope and applicability of this approach. These functionals have been used in many applications of many-electron systems with reasonably good success. Also one of our main objectives to develop such a full CCG-based DFT proce- dure lies in the hope that LCAO-MO-DFT, which has enjoyed such a conspicuous success for enormous application for electronic structure of atoms/molecules in static case during past several decades, might also be equally successful for real-time dynamics studies (especially atoms/molecules in presence of an external field, such as a strong laser field, etc.) within the 4