43.10.6 The SYMPROJ keyword

As an alternative to incorporating constraints, one may also ensure correct symmetry of the wavefunction by use of a projection operator:

(NO)SYMPROJ[,irrep$_1$,irrep$_2$,...];

The effect of this keyword is to set to zero coefficients in unwanted irreducible representations. For this purpose the symmetry group defined for the CASSCF wavefunction is used (always a subgroup of D$_{2h}$). The list of irreps in the command specifies which components of the wavefunction should be kept. If no irreducible representations are given, the current wavefunction symmetry is assumed. In a state-averaged calculation, all irreps are retained for which a non-zero weight has been specified in the wavefunction definition. The SYMPROJ keyword may also be used in combination with constraints.


molpro@molpro.net 2018-12-18