摘要
使用广义Laguerre类型轨道,在组态相互作用框架内,发展并完善了一套精确、简洁、解析的原子(离子)波函数从头计算的Fortran程序,计算原子中电子的结构.通过对指定能态能量求其最小值实现对波函数节点位置和空间范围的优化,从而求出最优波函数.作为例子,计算了5G态下的Ti的能量最小值和优化波函数.
We developed a code for ab-initio variational configuration interaction calculation of electronic structure of atoms via generalised Laguerre type orbitals. By computing absolute minimum of energy with orbital effective charges as variational parameters optimal wave functions are obtained. Algorithm and program structure are presented in details. A convergence study of our CI method with NMCSCF is given for He ls21S state. It shows that convergence of our CI method is faster than that of NMCSCF method. As an example, absolute minimum of energy and optimal wave functions of Ti in 5 G states are calculated.
出处
《计算物理》
CSCD
北大核心
2013年第2期296-302,共7页
Chinese Journal of Computational Physics
基金
国家自然科学基金重大研究计划(90912002)资助项目
