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lines changed Original file line number Diff line number Diff line change @@ -12,7 +12,7 @@ zero as the equations converge. In the SCF procedure, we use the atomic-orbital
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representation of the occupied-virtual block of the Fock matrix. In the CC method, we
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could choose the difference between successive sets of cluster amplitudes:
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- <img src =" ./figures/error-vector.png " height =" 25 " >
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+ <img src =" ./figures/error-vector.png " height =" 20 " >
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where <b >T</b ><sub >i</sub > represents a vector containing all the cluster amplitudes for the * i* -th iteration.
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@@ -33,11 +33,11 @@ Given the above definition of the error vectors, the set of linear equations to
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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 =" 25 " >
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+ <img src =" ./figures/Bij.png " height =" 20 " >
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A new set of cluster amplitudes is then obtained as a linear combinations of older amplitudes using the coefficients from the linear equations above:
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- <img src =" ./figures/new-t-amps.png " height =" 25 " >
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+ <img src =" ./figures/new-t-amps.png " height =" 50 " >
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Again: The extrapolated cluster amplitudes should be used only in the CC amplitude equations, not to compute subsequent error vectors.
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