AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
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DOI：
10.1147/rd.91.0002
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发表时间：
1965-01-01
影响因子：
1.3
通讯作者：
CLEMENTI, E
中科院分区：
文献类型：
--
作者：
CLEMENTI, E
本文分析了原子和分子波函数从头计算的现状，特别重点介绍了圣何塞 IBM 研究实验室所做的工作。已经针对原子系统详细描述了 Roothaan-Hartree-Fock 方法。原子 Hartree-Fock 函数的系统列表已在本文的扩展补充中提供。† 已针对 Slater 或高斯基组讨论了计算多中心、二电子矩阵元素的技术。结论是这两种可能性在效率上是相当的。我们提出了一些将自洽场技术扩展到大分子的建议。建议的有效性尚未经过检验。
The present status of ab initio computations for atomic and molecular wave functions is analyzed in this paper, with special emphasis on the work done at the IBM Research Laboratory, San Jose. The Roothaan-Hartree-Fock method has been described in detail for atomic systems. A systematic tabulation of atomic Hartree-Fock functions has been made available in an extended supplement to this paper.† Techniques for computing many-center, two-electron matrix elements have been discussed for Slater or Gaussian basis sets. It is concluded that the two possibilities are comparable in efficiency. We have advanced a few suggestions for the extension of the self-consistent field technique to macromolecules. The validity of the suggestions have not been tested.