标题: 静电作用能，波利排斥能和轨道相互作用用能的计算 [打印本页] 作者Author: 哈哈宝 时间: 2015-11-17 17:04 标题: 静电作用能，波利排斥能和轨道相互作用用能的计算 文献中写： “Eelstat electrostatic interaction energy between the fragments that are calculated with the frozen electron density distribution of A and B in the geometry of the complex AB”
“ EPauli is calculated by enforcing the Kohn-Sham determinant of AB, which results from superimposing fragments A and B, to obey the Pauli principle by antisymmetrization and renormalization. ” "Eorbital, is calculated in the final step of the ETS analysis when the Kohn-Sham orbitals relax to their optimal form"
似乎是看懂字面的意思了，但是具体到计算还是一锅浆糊，文献中给出了具体的数值（二茂铁）我想用高斯软件，同样方法和基组重复一下这个计算，试着得到静电能，排斥能和轨道相互作用能的数值，但是究竟如何下手呢？
1. 怎么A和B部分的冻结电子密度？
2. 如何强制A和B遵循电子的反对称和归一化在高斯计算中？