communications. However, the main motivation, at this stage, was to establish the valid- ity and feasibility of this approach in the context of full electronic structure calculation of many-electron systems. 

## IV. CONCLUDING REMARKS 

Many-electron systems have been studied by LCAO-MO-DFT in CCG. Both atoms and molecules (small as well as medium) were considered. Results have been presented for pseu- dopotential and all-electron calculations. For the former we employed FT97 and PBE XC functionals, as a follow-up of our previous work in this direction which further consolidates the success of this approach. For the latter, exploratory preliminary results were given using some rudimentary basis set within the homogeneous-electron gas approximation; this fur- ther extends the scope and applicability of the current scheme. The basis set, MOs, electron density and various potentials were generated in a CCG encapsulating a cubic box. Hartree potential was conveniently computed via a Fourier convolution method. Two-body matrix elements were obtained by direct numerical integration. Detailed comparison has been made with literature results, wherever possible, for a variety of quantities such as total energy, component energy, orbital energy, ionization energy, etc. Agreement has been extremely good; present results are almost indistinguishable from reference ACG-based DFT values (out of 6 atoms, largest absolute deviation in total energy from literature values is 0.00003 a.u. only). However, it would be necessary to incorporate better and more practical ba- sis sets as well as XC functionals for more meaningful physical, chemical applications. In essence, this present study confirms the fact that electronic structure calculation of many- electron systems can be performed within LCAO-MO-based DFT, using Gaussian basis sets, very accurately and efficiently through CCG, offering virtually same accuracy as ACG. 

## V. ACKNOWLEDGMENT 

Prof. S. I. Chu at the University of Kansas, Lawrence, KS, USA, is thanked for compu- tational resource facilities. I greatly appreciate the support provided by IISER, Kolkata’s 

