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lines changed Original file line number Diff line number Diff line change @@ -30,15 +30,15 @@ is approximately the zero matrix in a least-squares sense. The error matrix for
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where <b ><i >D<sub >i</sub ></i ></b > is the AO-basis density matrix used to construct
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<b ><i >F<sub >i</sub ></i ></b >, and <b ><i >S</i ></b > is the AO-basis overlap matrix. Minimization of <b ><i >e'</i ></b > under the constraint that
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- <img src =" ./figures/constraint.png " height =" 40 " >
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+ <img src =" ./figures/constraint.png " height =" 45 " >
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leads to the following system of linear equations for the c<sub >i</sub >:
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<img src =" ./figures/sys-lin-eqn-ci.png " height =" 125 " >
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where lambda is a Lagrangian multiplier and the elements <i >B<sub >ij</sub ></i > are computed as dot products of error matrices:
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- <img src =" ./figures/Bij.png " height =" 20 " >
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+ <img src =" ./figures/Bij.png " height =" 25 " >
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## Step #1 : Compute the Error Matrix in Each Iteration
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