An iterative process to calculate the SCF open shell orbitals |
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| Authors: | Renato Colle Raffaele Montagnani Pierluigi Riani Oriano Salvetti |
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| Affiliation: | (1) Laboratorio di Chimica Quantistica ed Energetica Molecolare del C.N.R., Via Risorgimento, 35, I-56100 Pisa, Italy |
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| Abstract: | A method is described for calculating SCF open shell orbitals. In comparison with the coupling operator method, a greater velocity of convergency of the iterative process is obtained by taking into account not only the correct variational conditions, but also the best variations of orbitals step by step. |
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| Keywords: | Open shells Coupling operators |
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