PRELIMINARY STUDY OF THE LINEAR MUFFIN-TIN ORBITAL METHOD
Muffin-Tin轨道线性组合方法的初步探讨

In the present work the linear Muffin-tin orbital method (LMTO) is studied. In applying this method to the calculations of some molecules, the parameters have been carefully chosen, the effects of the choice of parameters on the self-convergence and the final results have been investigated. Due to the limitation of the computer available, the calculations have been carried out only for diatomic molecules. The results obtained agree fairly well with experimental results.