Optimized Gaussian Basis SCF Wavefunctions for First-Row Atoms
- 1 July 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 51 (1) , 398-402
- https://doi.org/10.1063/1.1671738
Abstract
Optimum atomic Gaussian‐type‐function bases for self‐consistent‐field calculations are reported for B, C, N, O, and F, with from two to eight functions and from one to four functions. Orbital energies and coefficients are presented for the , and bases for each atom, and the functions are shown to yield lower atomic energies than previously proposed Gaussian bases of the same size.
Keywords
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