中文摘要：

量子化学文献中经常涉及到＂分子轨道成分＂概念,然而相应的计算方法却没有普遍得到重视,甚至存在严重误区.本工作专门对分子轨道中基函数的成分、原子轨道的成分以及原子的成分这些基本概念和计算方法进行了详细讨论,通过实例分析比较了不同方法间的差异,同时指出了计算和分析时需要注意的问题,给出了在方法选择上的建议.

英文摘要：

The concept of the molecular orbital composition is often involved in quantum chemistry litera-tures.However,no enough emphasis has been placed on the corresponding calculation methods,and even there exist some serious misunderstandings.In this article,the basic concepts and calculation methods of composition of basis functions,atomic orbitals and atoms in molecular orbitals are discussed in detail,the differences between various methods are analyzed and compared with examples,meanwhile,the problems in calculations and analyses that need to be noticed are pointed out,the suggestions for choosing appropriate calculation methods are also given.