Cha, Choi, and Park Reply

摘要

We suggested that flavors of density functional theory (DFT) lead to unrealistic stabilization of the bonded state of four hydrogen molecules onto the Ca cation center, in contrast to the results of correlated wave function theories [1]. Ohk et al. [2] commented pertinently that a larger basis set should have been used to obtain the converged results of correlated theories. Even with the elaborated calculations, the Ca~(1+)4H_2 system constitutes an extraordinary example for which gradient-corrected density functionals (GGAs) lead to overbinding results. The same feature persists in charge neutral Ca4H_2 system, as shown in Fig. 1. Here, BLYP and PBE denote the GGA functionals [3-5].