Pseudopotential density functional treatment of atoms and molecules in cartesian coordinate grid

This is a follow-up of our recently proposed work on pseudopotential calculation [A.K. Roy, Int. J. Quant. Chem. 108 (2008) 837] of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness, applicability of the same for a larger set of species (5 atoms; 53 molecules) and exchange-correlation functionals (local, nonlocal). A thorough comparison on total, component, ionization, atomization energies, eigenvalues, potential energy curves with available literature data shows excellent agreement. Additionally, HOMO energies for a series of molecules show significant improvements by using the Leeuwen-Baerends exchange potential, compared to other functionals considered. Comparison with experiments has been made, wherever possible.

For the first time, cartesian coordinate grid is employed to perform density functional calculations for atoms and molecules. Detailed results are presented for local and nonlocal exchange-correlation functionals.