manual   quickstart   instguide   update   basis

Next: 35.2.3 The fixed amplitude Up: 35.2 Wave function Ansätze Previous: 35.2.1 The general ansatz   Contents   Index   PDF

35.2.2 The diagonal ansatz (D)

The sum over $kl$ in equation (59) is restricted to $ij$. This ansatz is not orbital invariant and size consistent only when localized orbitals are used. However, geminal basis set superposition errors are absent and therefore the results are often more accurate than with the general ansatz.



molpro@molpro.net 2017-03-22