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Next: 19.3.4 Dynamical weighting Up: 19.3 Defining the optimized Previous: 19.3.2 Defining the number   Contents   Index   PDF

19.3.3 Specifying weights in state-averaged calculations

WEIGHT, $w(1),w(2),\ldots, w($nstate$)$;

$w(i)$ is the weight for the state $i$ in the present symmetry. By default, all weights are 1.0. See also STATE card. If you want to optimize the second state of a particular state symmetry alone, specify


Note, however, that this might lead to root-flipping problems. WEIGHT should follow a STATE directive. 2018-05-20