Comparison of minimization procedures for UHF wave functions |
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| Authors: | T A Claxton N A Smith |
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| Institution: | (1) Department of Chemistry, University of Leicester, Leicester, England |
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| Abstract: | The Roothaan, McWeeny and Fletcher methods of minimizing the electronic energy in the SCF method are compared. The CN radical is used as an example using the abinitio UHF method. It is concluded that a combination of the Fletcher and Roothaan methods should be generally applicable and also highly efficient. |
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