模型势MCP应用于分子间相互作用的研究

使用模型势MCP计算了含重元素的氢键和vail der Waals相互作用体系的几何结构与结合能。结果表明,在MP2水平,应用MCP基组研究分子间相互作用时,可以使用Boys和Bernardi提出的均衡校正法进行基函数重叠误差（BSSE）校正;与同一水平的全电子基组相比,经BSSE校正后的结合能AEcP平均相对误差为5．2％,结果准确,但是BSSE普遍较大;使用MCP基组的计算时间远小于全电子基组,MCP方法的效率随原子的电子层数增加而提高。

Study on Application of Model Core Potential to Intermolecular Interaction

We use Model Core Potential to calculate the geometry and binding energy of systems with heavy elements that consist hydrogen bond and van der Walls. The results show that we can use the counterpoise method proposed by Boys and Bernardi when studying intermolecular interactions within MCP basis sets at MP2 level. Compared to all-electron basis sets at the same level, the average relative error of binding energy was 5.2 %. This result was accurate, but BSSE was generally large for MCP basis sets. The calculation time was much shorter for MCP basis sets than that of all-electron basis sets. Also, the efficiency of MCP method is improved with the increase of the core electron shell of heavy elements.