Simple Basis Set for Molecular Wavefunctions Containing First- and Second-Row Atoms

作者：Enrico Clementi · 发表于：The Journal of Chemical Physics · 年份：1964 · DOI：10.1063/1.1725426 · 被引用次数：244 · 研究领域：Nonlinear Optical Materials Research、Advanced Chemical Physics Studies、Molecular spectroscopy and chirality

The self-consistent field functions for the ground state of the first- and second-row atoms (from He to Ar) are computed with a basis set in which two Slater-type orbitals (STO's) are chosen for each atomic orbital. The reported STO's have carefully optimized orbital exponents. The total energy is not far from the accurate Hartree—Fock energy given by Clementi, Roothaan, and Yoshimine for the first-row atoms and unpublished data for the second-row atoms. The obtained basis sets have sufficient flexibility to be a most useful starting set for molecular computations, as noted by Richardson. With the addition of 3d and 4f functions, the reported atomic basis sets provide a molecular basis set which duplicate quantitatively most of the chemical information derivable by the more extended basis set needed to obtain accurate Hartree—Fock molecular functions.