Roothaan's open shell theory from the vi
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G. T. Klimko; M. M. Mestechkin
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Article
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1990
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John Wiley and Sons
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English
β 914 KB
## Abstract Explicit equations for the constants __a__ and __b__ of the energy as the average expectation value for the minimal domain of states giving the Roothaan energy functional are derived in terms of the total spin value and the βseniorityβ quantum number. The state with offβdiagonal longβra