对Slater型轨道上双中心重叠积分符号计算问题的答复
Reply to Comment on Symbolic Calculation of Two-Center Overlap Integrals Over Slater-Type Orbitals
摘要:
Guseinov的评论进行了批判性分析。相反,他的评论,它指出,我们的公式为两个中心的重叠积分的斯莱特型轨道已被独立地推导出来,而不是来自Guseinov的早期作品通过改变求和指数。因此,我们的算法是原始的,是不受可能的不稳定性问题,并可以用于大规模的计算,而不会损失的有效数字。同时,应该强调的是,他对我们的公式转换成他的公式的评论证明了我们的算法的正确性,因此可以被视为一个很好的科学声音。
英文摘要:
The comments of Guseinov are critically analyzed. Contrary to his comments, it is pointed out that our formula for two-center overlap integrals over Slater type orbitals have been derived independently, not derived from the earlier works of Guseinov by changing the summation indices. Therefore, our algorithm is original, is not affected from possible instability problems and can be used in large scale calculations without loss of significant figures. Meanwhile, it should be stressed that his comment on the transformation of our formula into his formula proves the correctness of our algorithm and therefore can be regarded as a nice sound of science.
机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。