Spin-restricted open-shell self-consiste
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Ernest R. Davidson
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Article
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1973
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Elsevier Science
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English
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A method is given for eliminating the off-diagonal lqrangian multipliers which appear in open-shell SCF theory. This lcads to a set of coupled eigenvalue equations which is easily solved for a new guess to the SCF orbit&. This proccdurc has proven more conveient than many others now in use.