Density functional treatment of water–carbon dioxide van der waals complex

LCGTO–LSD and LCGTO–NLSD methods have been tested for the study of water–carbon dioxide weakly bound binary complex. Different local and nonlocal exchange‐correlation energy functionals and many grid radial points have been used. Results show that both nonlocal corrections and a large number of radial points in the grid are mandatory for well reproducing the experimental data.