Abstract
We discuss several characteristics that an MC SCF stationary point should fulfill in order to be a proper representation of the exact Nth state in energy of a certain symmetry. We derive an MC SCF iterative scheme that invokes some of these characteristics directly as conditions on the iterative algorithm. Numerical examples demonstrate that convergence is obtained rapidly and reliably to a stationary point with this algorithm. Numerical examples also demonstrate one main point of this paper, i.e. the importance of carefully examining the characteristics of an MC SCF stationary point before assigning it to be an approximate representation of a state. Several different stationary points have been determined for BeO that satisfy some or all of the conditions for being an approximate representation of the same state and it is often not at all clear which stationary point should be chosen as a representative of the desired state. This difficulty may be present in all current and previous MC SCF calculations.
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