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Next: 35.3 RI Approximations Up: 35.2 Wave function Ansätze Previous: 35.2.2 The diagonal ansatz   Contents   Index   PDF

35.2.3 The fixed amplitude ansatz (FIX)

The diagonal ansatz is used and the amplitudes of the explicitly correlated configurations are determined by the wavefunction cusp conditions, i.e.

$\displaystyle T^{ij,1}_{ij}$ $\textstyle =$ $\displaystyle \frac{1}{2}$  
$\displaystyle T^{ij,-1}_{ij}$ $\textstyle =$ $\displaystyle \frac{1}{4}$  

This ansatz is orbital invariant, size consistent and free of GBSSE.



molpro@molpro.net 2018-04-20