Ab Initio Computations in Atoms and Molecules

作者：Enrico Clementi · 发表于：IBM Journal of Research and Development · 年份：1965 · DOI：10.1147/rd.91.0002 · 被引用次数：1534 · 研究领域：Spectroscopy and Quantum Chemical Studies、Molecular spectroscopy and chirality、Advanced Chemical Physics Studies

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.