Gaussian Expansions of Atomic Orbitals

1966/11/01 by Kiyosi O-ohata, Hiroshi Taketa, Sigeru Huzinaga
Chemistry · Chemical Engineering · #History and advancements in chemistry #Catalysis and Oxidation Reactions #Chemical Thermodynamics and Molecular Structure

paper · doi:10.1143/jpsj.21.2306

Abstract

The details of the method of least squares for obtaining approximate expansions of Slater-type orbitals in terms of Gaussian type orbitals are described. Such Gaussian expansions are given for the 1 s , 2 s , 2 p , 3 s , 3 p and 3 d Slater-type orbitals. These expansions will be good enough to use in the quantum mechenical calculations of molecules.

Citations

• An efficient method for finding the minimum of a function of several variables without calculating derivatives

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