Least-Squares Local-Energy Method for Molecular Energy Calculations Using Gauss Quadrature Points
- 1 September 1961
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 35 (3) , 827-831
- https://doi.org/10.1063/1.1701223
Abstract
The least‐squares local‐energy method previously described and tested in calculations on H2+ has been further tested on H2+, He, and H2. The theory of Gauss quadrature is used to provide a better basis of points over which to average the local‐energy. The electronic energy is easily calculated to six significant figures for H2+ and to three or four significant figures for He and H2.Keywords
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