编写了普适性的多键表自洽场程序，该程序能对单电子轨道展开系数和键表系数同时优化，其中单电子轨道的展开空间可任意定义，实际计算建议采用“杂化”轨道形式，即每个单电子轨道只对一个原子的基函数展开，对Ｈ_２、Ｌｉ_２及ＨＬｉ采用不同基组进行计算，结果表明用３个键表自洽计算所得能量与ＭＰ２结果相近，且我们的计算对键的共价性和离子性分析非常直观。 A universal multi-key table self-consistent field program is written, which can simultaneously optimize the single electron orbital expansion coefficient and the key table coefficient. The expansion space of the single electron orbit can be arbitrarily defined. The actual calculation is to use “hybrid” orbit Form, that is, only one atomic basis function is expanded for each single electron orbit, and H 2, Li 2 and HLi are calculated using different basis sets. The results show that the energy self-consistent with 3 key tables is similar to that of MP 2, and our Calculating the covalent bond and ionic analysis is very intuitive.