A simple strategy is presented to study large sized molecular clusters taking hydrated clusters of dibasic oxalic acid, (COOH)₂.nH₂O, n=9-12 as a case study. Prediction of minimum energy structures is carried out first applying Atom Centered Density Matrix Propagation (ADMP) molecular dynamic simulations. The low energy conformers thus obtained are considered as input for further optimization applying DFT based electronic structure theory with suitable DFT functional to generate more accurate structures. This approach does not allow missing any low energy structure of large sized hydrated clusters. It is observed that even in presence of twelve water molecules only one of the carboxylic protons of oxalic acid molecule is transferred to solvent water molecule. The other carboxylic proton is retained by the acid molecule.

提出了一种简单的策略来研究采用二元草酸（COOH）₂ .nH _2的水合簇的大分子簇O，n = 9-12作为案例研究。首先应用原子中心密度矩阵传播（ADMP）分子动力学模拟对最小能量结构进行预测。如此获得的低能量构象体被认为是进一步输入的输入，可应用基于DFT的电子结构理论和合适的DFT功能生成更精确的结构。这种方法不允许丢失大型水合团簇的任何低能结构。观察到即使在存在十二个水分子的情况下，草酸分子的羧基仅一个质子也转移到溶剂水分子中。另一个羧基质子被酸分子保留。