manual   quickstart   instguide   update   basis

Next: 15.3.3 The fixed amplitude Up: 15.3 Wave function Ansätze Previous: 15.3.1 The general ansatz   Contents   PDF

15.3.2 The diagonal ansatz (ansatz=3C(D)

The sum over $kl$ in equation (2) 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 for MP2-F12 or LMP2-F12.



molpro@molpro.net 2010-09-09