Next: 30.2.3 The fixed amplitude Up: 30.2 Wave function Ansätze Previous: 30.2.1 The general ansatz

30.2.2 The diagonal ansatz (D)

The sum over $kl$ in equation (11) is restricted to $ij$. This eliminates the geminal basis set superposition errors of the general ansatz. However, since orbital invariance is lost, localized orbitals should be used to obtain size consistent wavefunctions. In most cases, this ansatz yields the most accurate results.



molpro@molpro.net
Sep 24, 2008