Explicit Formulas for the Determination of the Exponents for Gaussian Atomic Orbitals
- 15 December 1966
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (12) , 4400-4413
- https://doi.org/10.1063/1.1727519
Abstract
Explicit formulas of all the first‐ and second‐order differentials of the energy of the atomic orbital with respect to the linear coefficients and/or the screening parameters of the ellipsoidal Gaussian functions, are given, so that all the exponents and linear coefficients of the atomic Gaussian orbital can be evaluated by the Newton—Raphson method. This method can be simplified to become the solution of several algebraic linear equations when αrxp≡αryp ≡αrzp. The screening exponents are determined in such a way that the calculated Gaussian orbitals resemble Slater orbitals.Keywords
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