单电子电场梯度算符多中心积分法

Calculation of the Multicenter Integrals for the One-Electron Electric Field Gradient Integrals

基于Slater轨道的Gaussian展开,提出一套适用于s、p、d及f轨道的简单有效的单电子电场梯度积分法。

Based on Gaussian expansion of Slater type orbit, the one-electron electric field gradient integrals have been given, which are succinct, effective and available for S, P, D and F orbits.