Counterpoise技术和He-H_2O配合物的平衡几何(英文)

Counterpoise Procedure and Equilibrium Geometry of He - H_2O Complex

在得到MP_4,SCF的关于总能量及结合能的四个势能面的基础上,着重分析了电子相关作用,消除基函数超位误差的Counterpoise(CP)技术对van der Waals配合物He-H_2O的平衡几何的影响并得到了更精确的平衡几何预测.

According to four potential energy surfaces of MP4 and SCF with/without counterpoise (CP) procedure, the influence of electronic correlation effect and CP to remove the superposition errors on the equilibrium geometry of He - H2O complex is discussed and accurate equilibrium geometry of He-H2O is obtained. It is shown that the applications of both electronic correlation and CP are necessary in the calculations of weak van der Waals complex, by means of effective basis set.