On methods for converging open-shell Hartree-Fock wave-functions
- 1 September 1974
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 28 (3), 819-828
- https://doi.org/10.1080/00268977400102171
Abstract
The ‘level-shifting’ technique of Saunders and Hillier is extended so as to allow guaranteed convergence of the restricted Hartree-Fock energy for many commonly found open-shell configurations. The proposed energy minimization scheme is compared with other procedures due to McWeeny, Roothaan and Segal. A test case calculation on the 2Σ+ ground state of boron oxide is described.Keywords
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