Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
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DOI：
10.1016/0301-0104(73)80059-x
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发表时间：
1973-09-01
期刊：
影响因子：
2.3
通讯作者：
Ros, P.
中科院分区：
文献类型：
--
作者：
Baerends, E. J.;Ellis, D. E.;Ros, P.
本文提出了一种在HFS模型中进行自洽分子MO LCAO计算的数值变分计算方法。使用局部交换近似。但是避免了通常的用于势或密度的松饼罐近似。程序专门优化处理大型系统，如过渡金属络合物，开发。一些说明性的结果给出了小分子。我们表明，单电子能量可以快速计算，电荷分布也很容易得到。总能量以及因此优化的分子几何形状需要更多的计算时间。
A numerical-variational computational scheme for performing self-consistent molecular MO LCAO calculations in the HFS model is presented. The local exchange approximation is used. but the usual muffin-tin approximation for potentials or densities is avoided. Procedures specifically optimized for treating large systems, such as transition-metal complexes, are developed. Some illustrative results are given for small molecules. We show that one-electron energies can be calculated rapidly and that the charge distribution is also easily obtained. Total energies, and therefore optimized molecular geometries, require more computation time.