Effective Core Potentials ( ECP):使用单个有效势替代内核电子,内核处理中引入相对论校正。 All Electron Relativistic:处理体系中的所有电子,并在内核电子的处理中引入相对论效应。 DFT Semi-core Pseudopots (DSPP):使用单个有效势替代内核电子,内核处理中引入相对论校正。 注:ECP和DSPP 都是对21号以后的重元素进行...
All calculations of the optimized configuration, stability and electronic properties of PtmIrn (m + n = 2–7) clusters were performed using DFT semi-core pseudopots in the Dmol3 package in Material Studio. The exchange-correlation interaction of between electrons was treated within the ge...